Research chemical
CAS Number: 2548986-89-4
![3-methyl-8-[(4-methylphenyl)amino]-7-{5-[(4-methylphenyl)amino]pentyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione molecular structure, CAS 2548986-89-4](/structure-images/2548986-89-4.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
154831448
Exact Mass
733.11583
InChIKey
NMTXHLGTKRIJJP-UHFFFAOYSA-N
IUPAC Name
8-bromo-7-[5-[N-[5-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)pentyl]-4-methylanilino]pentyl]-3-methylpurine-2,6-dione
SMILES String
Cc1ccc(N(CCCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)CCCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
3-methyl-8-[(4-methylphenyl)amino]-7-{5-[(4-methylphenyl)amino]pentyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione is identified by CAS 2548986-89-4, with molecular formula C29H35Br2N9O4, molecular weight 733.5, InChIKey NMTXHLGTKRIJJP-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
44
H-bond acceptors
13
H-bond donors
2
Rotatable bonds
13
Ring count
5
Aromatic rings
5
Topological polar surface area
148.6 Ų
Computed LogP
3.54
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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.
Structural features
3-methyl-8-[(4-methylphenyl)amino]-7-{5-[(4-methylphenyl)amino]pentyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione (CAS 2548986-89-4) is maintained as a commercial cas reference with formula C29H35Br2N9O4, molecular weight 733. 50 g/mol, PubChem CID 154831448.
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.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.