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Chemical structure of BTK-IN-29

GC73854

BTK-IN-29

Also known as 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

BTK-IN-29 (compound 14) is an inhibitor of Btk

ChemicalCAS2736508-60-2MW851.01FormulaC47H54N12O4
CAS number
2736508-60-2
Molecular weight
851.01
Formula
C47H54N12O4
Solubility
DMSO ： 125 mg/mL (146·88 mM; Need ultrasonic)
InChIKey
ZSOLMVZWDSGPDD-SSEXGKCCSA-N
Catalogue number
GC73854
Brand
GLPBIO
Computed properties PubChem CID 166521972 · XLogP 6.2 · TPSA 182 Ų · H-bond donors 3
XLogP
6.2
TPSA
182 Ų
H-bond donors
3
H-bond acceptors
12
Rotatable bonds
11
Heavy atoms
63

SMILES CC1=C(C=CC(=C1)C2=C3C=C(NC3=NC=N2)C4=CN=C(C=C4)N5CCN(CC5)CC6CCN(CC6)C7=CC=C(C=C7)N8CCC(=O)NC8=O)[C@@H](C)NC(=O)C9=NC(=NO9)C(C)(C)C

Computed descriptors from PubChem (CID 166521972), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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