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

CovInDB Inhibitor

CI003128

Name

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

Molecular Formula

C₃₉H₃₈N₈O₄

Molecular Weight

682.3 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C39H38N8O4/c1-4-36(48)41-28-9-8-10-31(23-28)47-37-27(26-46(39(47)49)29-13-16-33(17-14-29)51-32-11-6-5-7-12-32)25-40-38(43-37)42-34-18-15-30(24-35(34)50-3)45-21-19-44(2)20-22-45/h4-18,23-25H,1,19-22,26H2,2-3H3,(H,41,48)(H,40,42,43)

InChI Key

AIYPEEWHMFSHOC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(Oc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

682.3 g/mol

Computed by RDKit

logP

5.33

Computed by ALOGPS

logS

-4.4

Computed by ALOGPS

Heavy Atom Count

51

Computed by RDKit

Ring Count

7

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

115.4 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.