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

CovInDB Inhibitor

CI004534

Name

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

Molecular Formula

C₃₂H₃₂Cl₂N₈O₂

Molecular Weight

630.2 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C32H32Cl2N8O2/c1-4-28(43)37-26-7-5-6-8-27(26)38-30-24(31(44)39-29-20(2)17-21(33)18-25(29)34)19-35-32(40-30)36-22-9-11-23(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,1,13-16H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40)

InChI Key

XCVYIHQGKOQMHU-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

630.2 g/mol

Computed by RDKit

logP

5.34

Computed by ALOGPS

logS

-4.96

Computed by ALOGPS

Heavy Atom Count

44

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.