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

CovInDB Inhibitor

CI004533

Name

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

InChI

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

InChI Key

HLRQYOGLZWIOPA-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl

Cocrystal structures

6E6E

Molecular Weight

596.24 g/mol

Computed by RDKit

logP

4.72

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.