N-[3-fluoro-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

CI003997

Name

N-[3-fluoro-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

C₂₉H₃₀FN₇O₃

Molecular Weight

543.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-fluoro-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/C29H30FN7O3/c1-5-26(38)32-20-13-19(30)14-22(15-20)37-27(39)12-18(2)23-17-31-29(34-28(23)37)33-24-7-6-21(16-25(24)40-4)36-10-8-35(3)9-11-36/h5-7,12-17H,1,8-11H2,2-4H3,(H,32,38)(H,31,33,34)

InChI Key

NFOIDCJSJKUMAP-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

543.24 g/mol

Computed by RDKit

logP

3.64

Computed by ALOGPS

logS

-4.07

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.