N-[3-[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI003983

Name

N-[3-[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

Molecular Formula

C₂₇H₂₈N₈O₂

Molecular Weight

496.23 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C27H28N8O2/c1-4-24(36)30-19-6-5-7-21(15-19)35-25(37)14-18(2)22-17-29-27(32-26(22)35)31-20-8-9-23(28-16-20)34-12-10-33(3)11-13-34/h4-9,14-17H,1,10-13H2,2-3H3,(H,30,36)(H,29,31,32)

InChI Key

HQJGUOBOSQTPHO-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)nc4)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

496.23 g/mol

Computed by RDKit

logP

2.82

Computed by ALOGPS

logS

-4.17

Computed by ALOGPS

Heavy Atom Count

37

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

6

Computed by RDKit

Topological Polar Surface Area

108.28 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.