N-(3-chloro-5-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

CovInDB Inhibitor

CI004537

Name

N-(3-chloro-5-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

Molecular Formula

C₃₂H₃₃ClN₈O₂

Molecular Weight

596.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-(3-chloro-5-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

InChI

InChI=1S/C32H33ClN8O2/c1-4-29(42)37-27-7-5-6-8-28(27)38-30-26(31(43)35-24-18-21(2)17-22(33)19-24)20-34-32(39-30)36-23-9-11-25(12-10-23)41-15-13-40(3)14-16-41/h4-12,17-20H,1,13-16H2,2-3H3,(H,35,43)(H,37,42)(H2,34,36,38,39)

InChI Key

WWIXYVANFPGPFC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C)cc(Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

596.24 g/mol

Computed by RDKit

logP

4.76

Computed by ALOGPS

logS

-4.91

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

114.52 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.