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

CovInDB Inhibitor

CI003124

Name

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

Molecular Formula

C₃₃H₃₄N₈O₃

Molecular Weight

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

InChI

InChI=1S/C33H34N8O3/c1-4-30(42)35-24-9-8-12-27(19-24)41-31-23(22-40(33(41)43)25-10-6-5-7-11-25)21-34-32(37-31)36-28-14-13-26(20-29(28)44-3)39-17-15-38(2)16-18-39/h4-14,19-21H,1,15-18,22H2,2-3H3,(H,35,42)(H,34,36,37)

InChI Key

QSMLEYYCYZLPGW-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

590.28 g/mol

Computed by RDKit

logP

4

Computed by ALOGPS

logS

-4.17

Computed by ALOGPS

Heavy Atom Count

44

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

8

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.