N-[3-[2-[2-methoxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI003842

Name

N-[3-[2-[2-methoxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

Molecular Formula

C₃₁H₃₅N₇O₃

Molecular Weight

553.28 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[2-[2-methoxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C31H35N7O3/c1-7-28(39)33-22-9-8-10-24(14-22)38-29(40)13-19(2)25-16-32-31(35-30(25)38)34-26-12-11-23(15-27(26)41-6)37-17-20(3)36(5)21(4)18-37/h7-16,20-21H,1,17-18H2,2-6H3,(H,33,39)(H,32,34,35)

InChI Key

PRYBDIYFEXNDDP-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CC(C)N(C)C(C)C5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

553.28 g/mol

Computed by RDKit

logP

3.96

Computed by ALOGPS

logS

-4.11

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

104.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.