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

CovInDB Inhibitor

CI003116

Name

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

Molecular Formula

C₂₇H₃₀N₈O₂

Molecular Weight

498.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H30N8O2/c1-4-24(36)29-21-6-5-7-23(16-21)35-25-19(18-33(3)27(35)37)17-28-26(31-25)30-20-8-10-22(11-9-20)34-14-12-32(2)13-15-34/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,36)(H,28,30,31)

InChI Key

LMGUBGLYTIBZRC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

498.25 g/mol

Computed by RDKit

logP

2.93

Computed by ALOGPS

logS

-4.08

Computed by ALOGPS

Heavy Atom Count

37

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

6

Computed by RDKit

Topological Polar Surface Area

96.94 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.