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

CovInDB Inhibitor

CI004544

Name

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

Molecular Formula

C₃₇H₄₂ClN₉O₂

Molecular Weight

679.31 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C37H42ClN9O2/c1-4-33(48)41-31-10-5-6-11-32(31)42-35-29(36(49)43-34-25(2)8-7-9-30(34)38)24-39-37(44-35)40-26-12-14-27(15-13-26)46-18-16-28(17-19-46)47-22-20-45(3)21-23-47/h4-15,24,28H,1,16-23H2,2-3H3,(H,41,48)(H,43,49)(H2,39,40,42,44)

InChI Key

PKVHZOTWYMZSHH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

679.31 g/mol

Computed by RDKit

logP

5.37

Computed by ALOGPS

logS

-4.97

Computed by ALOGPS

Heavy Atom Count

49

Computed by RDKit

Ring Count

6

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

117.76 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.