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

CovInDB Inhibitor

CI003132

Name

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

Molecular Formula

C₂₈H₃₁N₇O₃

Molecular Weight

513.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H31N7O3/c1-4-25(36)30-20-9-8-10-22(15-20)35-26-19(18-33(2)28(35)37)17-29-27(32-26)31-23-12-11-21(16-24(23)38-3)34-13-6-5-7-14-34/h4,8-12,15-17H,1,5-7,13-14,18H2,2-3H3,(H,30,36)(H,29,31,32)

InChI Key

LVNSLWQSIRXKLZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCCC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

513.25 g/mol

Computed by RDKit

logP

4.34

Computed by ALOGPS

logS

-4.08

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

102.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.