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

CovInDB Inhibitor

CI003125

Name

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

Molecular Formula

C₃₇H₃₆N₈O₃

Molecular Weight

640.29 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C37H36N8O3/c1-4-34(46)39-28-10-7-11-31(21-28)45-35-27(24-44(37(45)47)30-13-12-25-8-5-6-9-26(25)20-30)23-38-36(41-35)40-32-15-14-29(22-33(32)48-3)43-18-16-42(2)17-19-43/h4-15,20-23H,1,16-19,24H2,2-3H3,(H,39,46)(H,38,40,41)

InChI Key

CAAQIXNRUIJYOQ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc4ccccc4c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

640.29 g/mol

Computed by RDKit

logP

4.96

Computed by ALOGPS

logS

-4.58

Computed by ALOGPS

Heavy Atom Count

48

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

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.