4-amino-6-[3-chloro-4-(2-pyridylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide

Inhibitor information

CovInDB Inhibitor
CI003140
Name
4-amino-6-[3-chloro-4-(2-pyridylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide
Molecular Formula
C22H22ClN7O3
Molecular Weight
467.15 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-amino-6-[3-chloro-4-(2-pyridylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide
InChI
InChI=1S/C22H22ClN7O3/c1-2-18(31)26-9-10-27-22(32)19-20(24)28-13-29-21(19)30-14-6-7-17(16(23)11-14)33-12-15-5-3-4-8-25-15/h2-8,11,13H,1,9-10,12H2,(H,26,31)(H,27,32)(H3,24,28,29,30)
InChI Key
KBDHDXAAHCMNHX-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)NCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

467.15 g/mol

Computed by RDKit

logP

2.06

Computed by ALOGPS

logS

-4.45

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

144.15 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

ZC2128429

Similarity Score: 0.52

ZC2994306

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.