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Chemical structure of BS-181 HCl

GC13690

BS-181 HCl

Also known as 5-N-(6-aminohexyl)-7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride

BS-181 HCl is a highly selective CDK7 inhibitor with IC50 of 21 nM, and > 40-fold selective for CDK7 than CDK1, 2, 4, 5, 6, or 9

ChemicalCAS1397219-81-6MW416.99FormulaC22H32N6·HCl
CAS number
1397219-81-6
Molecular weight
416.99
Formula
C22H32N6·HCl
Solubility
≥ 20·85mg/mL in DMSO, ≥ 6·49 mg/mL in EtOH with ultrasonic
InChIKey
NVIJWMOQODWNFN-UHFFFAOYSA-N
Catalogue number
GC13690
Brand
GLPBIO
Computed properties PubChem CID 49867928 · TPSA 80.3 Ų · H-bond donors 4 · H-bond acceptors 5
TPSA
80.3 Ų
H-bond donors
4
H-bond acceptors
5
Rotatable bonds
11
Heavy atoms
29

SMILES CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCCCCCCN.Cl

Computed descriptors from PubChem (CID 49867928), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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