N-[3-[2-[2-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI001422

Name

N-[3-[2-[2-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

Molecular Formula

C₂₈H₂₉N₇O₃

Molecular Weight

511.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H29N7O3/c1-4-25(36)30-20-6-5-7-22(16-20)35-26(37)11-8-19-18-29-28(32-27(19)35)31-23-10-9-21(17-24(23)38-3)34-14-12-33(2)13-15-34/h4-11,16-18H,1,12-15H2,2-3H3,(H,30,36)(H,29,31,32)

InChI Key

HOQHLSXELYFJKC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

511.6 g/mol

Computed by RDKit

logP

3.11

Computed by ALOGPS

logS

-4.13

Computed by ALOGPS

Heavy Atom Count

38

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.