N-[3-isopropyl-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

CI003923

Name

N-[3-isopropyl-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

C₃₂H₃₇N₇O₃

Molecular Weight

567.3 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-isopropyl-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/C32H37N7O3/c1-7-29(40)34-23-15-22(20(2)3)16-25(17-23)39-30(41)14-21(4)26-19-33-32(36-31(26)39)35-27-9-8-24(18-28(27)42-6)38-12-10-37(5)11-13-38/h7-9,14-20H,1,10-13H2,2-6H3,(H,34,40)(H,33,35,36)

InChI Key

NTASYPAHYBVDOK-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

567.3 g/mol

Computed by RDKit

logP

4.18

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

42

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.