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

CovInDB Inhibitor

CI004030

Name

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

Molecular Formula

C₃₀H₃₃N₇O₃

Molecular Weight

539.26 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]phenyl]prop-2-enamide

InChI

InChI=1S/C30H33N7O3/c1-6-27(38)32-21-8-7-9-23(15-21)37-28(39)14-19(2)24-17-31-30(34-29(24)37)33-25-11-10-22(16-26(25)40-5)36-13-12-35(4)20(3)18-36/h6-11,14-17,20H,1,12-13,18H2,2-5H3,(H,32,38)(H,31,33,34)

InChI Key

KOSYHFYRKSADPR-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)C(C)C5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

539.26 g/mol

Computed by RDKit

logP

3.72

Computed by ALOGPS

logS

-4.11

Computed by ALOGPS

Heavy Atom Count

40

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.