N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI003126

Name

N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

Molecular Formula

C₃₄H₃₆N₈O₃

Molecular Weight

604.29 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C34H36N8O3/c1-4-31(43)36-26-11-8-12-28(19-26)42-32-25(23-41(34(42)44)22-24-9-6-5-7-10-24)21-35-33(38-32)37-29-14-13-27(20-30(29)45-3)40-17-15-39(2)16-18-40/h4-14,19-21H,1,15-18,22-23H2,2-3H3,(H,36,43)(H,35,37,38)

InChI Key

JARUUYXHPLGHLF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

604.29 g/mol

Computed by RDKit

logP

4.22

Computed by ALOGPS

logS

-4.19

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

106.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.