N-(2-chloro-4-cyano-6-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

CovInDB Inhibitor

CI004536

Name

N-(2-chloro-4-cyano-6-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

Molecular Formula

C₃₃H₃₂ClN₉O₂

Molecular Weight

621.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-(2-chloro-4-cyano-6-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

InChI

InChI=1S/C33H32ClN9O2/c1-4-29(44)38-27-7-5-6-8-28(27)39-31-25(32(45)40-30-21(2)17-22(19-35)18-26(30)34)20-36-33(41-31)37-23-9-11-24(12-10-23)43-15-13-42(3)14-16-43/h4-12,17-18,20H,1,13-16H2,2-3H3,(H,38,44)(H,40,45)(H2,36,37,39,41)

InChI Key

KRHZBDSXCUSQPM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C#N)cc1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

621.24 g/mol

Computed by RDKit

logP

4.62

Computed by ALOGPS

logS

-4.51

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

138.31 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.