N-[3-[3-(4-benzyloxyphenyl)-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

CI003129

Name

N-[3-[3-(4-benzyloxyphenyl)-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

C₄₀H₄₀N₈O₄

Molecular Weight

696.32 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[3-(4-benzyloxyphenyl)-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/C40H40N8O4/c1-4-37(49)42-30-11-8-12-33(23-30)48-38-29(26-47(40(48)50)31-13-16-34(17-14-31)52-27-28-9-6-5-7-10-28)25-41-39(44-38)43-35-18-15-32(24-36(35)51-3)46-21-19-45(2)20-22-46/h4-18,23-25H,1,19-22,26-27H2,2-3H3,(H,42,49)(H,41,43,44)

InChI Key

HXIOWWFZWFQOMH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(OCc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

696.32 g/mol

Computed by RDKit

logP

5.37

Computed by ALOGPS

logS

-4.45

Computed by ALOGPS

Heavy Atom Count

52

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

11

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.