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Home/Compounds/CAS 936563-96-1
Formula C25H24N6O2MW 440.5Research-use catalog entryCOA/SDS by request

Ibrutinib

CAS Number: 936563-96-1

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Loading RDKit molecule structure...
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-NC25H24N6O2 | MW 440.5

Chemical Absolute Identifiers

CAS Number

936563-96-1

PubChem CID

24821094

Molecular Formula

C25H24N6O2

Molecular Weight

440.5 g/mol

Exact Mass

440.196074

InChIKey

XYFPWWZEPKGCCK-GOSISDBHSA-N

IUPAC Name

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

SMILES String

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Physical Properties

Water Solubility

3 × 10⁻³ mol/L

pKa

3.74

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Catalog Facts

Structural features

Ibrutinib (CAS 936563-96-1) is listed in the Pharmaceutical Intermediates portfolio, with molecular formula C25H24N6O2 and molecular weight 440. 50 g/mol.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Intended for research-stage medicinal chemistry and intermediate synthesis workflows; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

COA/SDS status, availability, lead time, pack size, and shipment documentation can be confirmed during quotation.

Applications & Classification

Pharmaceutical Intermediate ResearchResearch intermediateCustom synthesis building blockPharmaceutical intermediate researchResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow
Biological target reference

ChEMBL reports experimental activity evidence for: Tyrosine-protein kinase BTK (Homo sapiens) — 166 assays; Tyrosine-protein kinase Blk (Homo sapiens) — 19 assays; Receptor tyrosine-protein kinase erbB-4 (Homo sapiens) — 17 assays; Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens) — 23 assays; Epidermal growth factor receptor (Homo sapiens) — 61 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Tyrosine-protein kinase BTK

Homo sapiens · SINGLE PROTEIN · 166 qualifying assays · 100 documents · best pChEMBL 10.1

Experimental evidence source: ChEMBL

Tyrosine-protein kinase Blk

Homo sapiens · SINGLE PROTEIN · 19 qualifying assays · 17 documents · best pChEMBL 10

Experimental evidence source: ChEMBL

Receptor tyrosine-protein kinase erbB-4

Homo sapiens · SINGLE PROTEIN · 17 qualifying assays · 15 documents · best pChEMBL 10

Experimental evidence source: ChEMBL

Cytoplasmic tyrosine-protein kinase BMX

Homo sapiens · SINGLE PROTEIN · 23 qualifying assays · 22 documents · best pChEMBL 9.4

Experimental evidence source: ChEMBL

Epidermal growth factor receptor

Homo sapiens · SINGLE PROTEIN · 61 qualifying assays · 40 documents · best pChEMBL 9.3

Experimental evidence source: ChEMBL

Safety & Handling

Safety and handling reference content is available through documentation requests.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Preliminary Safety Reference

For supplier-issued SDS or COA, submit a documentation request.

Safety Reference / SDS Request

Names & Synonyms / External Identifiers

Chemical Name

Ibrutinib

Names & Synonyms

IMBRUVICAPCI 32765ibrutinibum1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
Show all synonyms
2-Propen-1-one, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-2-Propen-1-one, 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-oneBTK Inhibitor PCI-32765Ibrutinib (PCI-32765)(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-onePCI-32765 (Ibrutinib)1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1- yl)prop-2-en-1-oneIbrutinib [USAN]Ibrutinib [USAN:INN]JNJ 02
External Identifiers
EC NUMBER: 805-642-2DSSTOX SUBSTANCE ID: DTXSID60893450CHEMBL ID: CHEMBL1873475CHEBI ID: CHEBI:76612UNII: 1X70OSD4VXDRUGBANK ID: DB09053KEGG ID: D10223METABOLOMICS WORKBENCH ID: 152111NCI THESAURUS CODE: C81934PHARMGKB ID: PA166121346RXCUI: 1442981WIKIDATA ID: Q5984881Pc-32765
Literature & Patent References
DOI 10.1016/j.bmc.2025.118116Design, synthesis, and biological evaluation of novel azaspirooxindolinone derivatives as potent inhibitors of ITK and BTK-dependent cancers.DOI 10.1021/acs.jmedchem.4c01947Design, Synthesis, and Mechanism Study of Novel BMX Inhibitors Based on the Core of 1,3,5-Triazin-2-Amine for the Treatment of Gastric Carcinoma.DOI 10.1021/acs.jmedchem.5c00439Design, Synthesis, and Biological Evaluation of Pyrrolo[1,2-<i>a</i>]quinoxalin-4(5<i>H</i>)-one Derivatives as Potent and Orally Available Noncovalent Bruton's Tyrosine Kinase (BTK) Inhibitors.PMID 39953991Design, Synthesis, and Mechanism Study of Novel BMX Inhibitors Based on the Core of 1,3,5-Triazin-2-Amine for the Treatment of Gastric Carcinoma.PMID 40015119Design, synthesis, and biological evaluation of novel azaspirooxindolinone derivatives as potent inhibitors of ITK and BTK-dependent cancers.PMID 40191988Design, Synthesis, and Biological Evaluation of Pyrrolo[1,2-<i>a</i>]quinoxalin-4(5<i>H</i>)-one Derivatives as Potent and Orally Available Noncovalent Bruton's Tyrosine Kinase (BTK) Inhibitors.DOI 10.1016/j.bmc.2023.117561Discovery of pyrazolo[3,4-d]pyrimidines as novel mitogen-activated protein kinase kinase 3 (MKK3) inhibitors.DOI 10.1016/j.bmc.2024.117870FDA-approved small molecule kinase inhibitors for cancer treatment (2001-2015): Medical indication, structural optimization, and binding mode Part I.

Documentation & Compliance Facts

Compliance Facts

Shipment review: Required

Documentation available by request

Certificate of Analysis (COA): By request

Supplier Safety Data Sheet (SDS): By request

Purity and pack size confirmation: By request

Availability and lead time review: Confirmed by RFQ

Shipment documentation review: By request

For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference

What happens after RFQ

  1. 1We review the CAS identity, quantity, and documentation request.
  2. 2We check sourcing options, supplier availability, COA/SDS, purity, pack size, and lead time.
  3. 3We review destination and shipment documentation needs when applicable.
  4. 4We follow up with a quotation or clarification request.

Text Reference Cues

Show non-linked catalog cues

Non-public related references

(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylateCAS 1022150-11-3
3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amineCAS 330786-24-8
3-amino-5-(4-phenoxyphenyl)-1H-pyrazole-4-carbonitrileCAS 330792-70-6
4-Phenoxybenzoic acidCAS 2215-77-2
4-Phenoxybenzoyl chlorideCAS 1623-95-6

Non-public references are shown as text only and do not imply equivalence, availability, or shared use.

Catalog navigation

Related Catalog Entries

Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.

CAS 571190-30-2PalbociclibCAS 443913-73-3VandetanibCAS 877399-52-5CrizotinibCAS 1022150-11-3(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylateCAS 1420477-60-6AcalabrutinibCAS 1002310-00-0Tert-butyl 1-(2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethylcarbamateCAS 1005174-17-3(E)-3-(2-Propyl-6-(trifluoromethyl)pyridin-3-yl)acrylic acidCAS 1018125-49-92-(3-Cyclopropyl-6-ethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acidCAS 1018128-07-8Isopropyl 4-chloro-2-methylquinoline-6-carboxylateCAS 1018142-22-76-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

RFQ questions for CAS 936563-96-1

What are the key identifiers for Ibrutinib (CAS 936563-96-1)?

Ibrutinib is identified by CAS 936563-96-1, with molecular formula C25H24N6O2, molecular weight 440.5, InChIKey XYFPWWZEPKGCCK-GOSISDBHSA-N.

Does CAS 936563-96-1 have reported biological target evidence?

ChEMBL contains qualifying experimental assay evidence associated with Tyrosine-protein kinase BTK, Tyrosine-protein kinase Blk, Receptor tyrosine-protein kinase erbB-4, Cytoplasmic tyrosine-protein kinase BMX, Epidermal growth factor receptor. These records do not establish therapeutic efficacy or clinical use.

Can I request a COA for CAS 936563-96-1?

Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.

Can I request supplier SDS for Ibrutinib?

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