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

CovInDB Inhibitor

CI004155

Name

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

Molecular Formula

C₃₁H₃₂F₃N₇O₃

Molecular Weight

607.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H32F3N7O3/c1-6-27(42)36-21-12-20(31(32,33)34)13-23(14-21)41-28(43)11-18(2)24-16-35-30(38-29(24)41)37-25-8-7-22(15-26(25)44-5)40-10-9-39(4)19(3)17-40/h6-8,11-16,19H,1,9-10,17H2,2-5H3,(H,36,42)(H,35,37,38)

InChI Key

WBZIWTUGAIIYTH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)C(C)C5)cc4OC)nc32)cc(C(F)(F)F)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

607.25 g/mol

Computed by RDKit

logP

4.6

Computed by ALOGPS

logS

-4.42

Computed by ALOGPS

Heavy Atom Count

44

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.