N-(2-chloro-6-methyl-phenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

Inhibitor information

CovInDB Inhibitor
CI004552
Name
N-(2-chloro-6-methyl-phenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
Molecular Formula
C35H40ClN9O2
Molecular Weight
653.3 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-(2-chloro-6-methyl-phenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
InChI
InChI=1S/C35H40ClN9O2/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42)/b13-8+
InChI Key
QEBURBCBVOUBGS-MDWZMJQESA-N
Canonical SMILES
Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

653.3 g/mol

Computed by RDKit

logP

4.85

Computed by ALOGPS

logS

-4.9

Computed by ALOGPS

Heavy Atom Count

47

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

11

Computed by RDKit

Topological Polar Surface Area

117.76 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC2728953

Similarity Score: 0.59

ZC3407026

Similarity Score: 0.55



Similar Natural compounds

No similar natural compounds found for this inhibitor.