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

CovInDB Inhibitor

CI004545

Name

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

Molecular Formula

C₃₃H₃₅ClN₈O₃

Molecular Weight

626.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C33H35ClN8O3/c1-5-29(43)36-25-11-6-7-12-26(25)37-31-23(32(44)39-30-21(2)9-8-10-24(30)34)20-35-33(40-31)38-27-14-13-22(19-28(27)45-4)42-17-15-41(3)16-18-42/h5-14,19-20H,1,15-18H2,2-4H3,(H,36,43)(H,39,44)(H2,35,37,38,40)

InChI Key

FKDHYGCHFFKVGC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1C(=O)Nc1c(C)cccc1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

626.25 g/mol

Computed by RDKit

logP

4.84

Computed by ALOGPS

logS

-4.88

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

10

Computed by RDKit

Topological Polar Surface Area

123.75 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.