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

CovInDB Inhibitor

CI004147

Name

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

InChI

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

InChI Key

NFFAORCLRDWTHZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(CC)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

553.28 g/mol

Computed by RDKit

logP

3.88

Computed by ALOGPS

logS

-4.1

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

8

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.