Research chemical
Docirbrutinib
CAS Number: 2227211-00-7
Product details
Identity & specification
- Molecular formula
- C33H31FN6O3
- Molecular weight
- 578.6 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
134558471
Exact Mass
578.244167
InChIKey
LJODJUIHONTDMR-UHFFFAOYSA-N
IUPAC Name
2-[3-[2-amino-6-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILES String
Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCN(C4COC4)CC3)[nH]c2n1
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
43
H-bond acceptors
9
H-bond donors
4
Rotatable bonds
6
Ring count
8
Aromatic rings
5
Topological polar surface area
122.29 Ų
Computed LogP
4.51
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
Docirbrutinib (CAS 2227211-00-7) is maintained as a commercial cas reference with formula C33H31FN6O3, molecular weight 578. 60 g/mol, PubChem CID 134558471.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Applications & Classification
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.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for Docirbrutinib (CAS 2227211-00-7)?
Docirbrutinib is identified by CAS 2227211-00-7, with molecular formula C33H31FN6O3, molecular weight 578.6, InChIKey LJODJUIHONTDMR-UHFFFAOYSA-N.
Can I request a COA for CAS 2227211-00-7?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Docirbrutinib?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 2227211-00-7 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.