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

CovInDB Inhibitor

CI003127

Name

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

Molecular Formula

C₃₉H₃₈N₈O₃

Molecular Weight

666.31 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-phenylphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C39H38N8O3/c1-4-36(48)41-30-11-8-12-33(23-30)47-37-29(26-46(39(47)49)31-15-13-28(14-16-31)27-9-6-5-7-10-27)25-40-38(43-37)42-34-18-17-32(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

LUIPBUGZNLTUHZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

666.31 g/mol

Computed by RDKit

logP

5.32

Computed by ALOGPS

logS

-4.51

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

7

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.