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

CovInDB Inhibitor

CI004535

Name

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

Molecular Formula

C₃₃H₃₅ClN₈O₂

Molecular Weight

610.26 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C33H35ClN8O2/c1-5-29(43)37-27-8-6-7-9-28(27)38-31-25(32(44)39-30-22(3)18-21(2)19-26(30)34)20-35-33(40-31)36-23-10-12-24(13-11-23)42-16-14-41(4)15-17-42/h5-13,18-20H,1,14-17H2,2-4H3,(H,37,43)(H,39,44)(H2,35,36,38,40)

InChI Key

YOQHCPPOJBWJPQ-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

610.26 g/mol

Computed by RDKit

logP

5.02

Computed by ALOGPS

logS

-5.04

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.