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

Inhibitor information

CovInDB Inhibitor
CI004538
Name
N-(4,5-dimethoxy-2-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
Molecular Formula
C34H38N8O4
Molecular Weight
622.3 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-(4,5-dimethoxy-2-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
InChI
InChI=1S/C34H38N8O4/c1-6-31(43)37-26-9-7-8-10-27(26)38-32-25(33(44)39-28-20-30(46-5)29(45-4)19-22(28)2)21-35-34(40-32)36-23-11-13-24(14-12-23)42-17-15-41(3)16-18-42/h6-14,19-21H,1,15-18H2,2-5H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
InChI Key
QXUDOYJGRSEHPZ-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(OC)c(OC)cc1C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

622.3 g/mol

Computed by RDKit

logP

4.46

Computed by ALOGPS

logS

-4.72

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

132.98 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

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2728953

Similarity Score: 0.67

ZC3412789

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.