N-[2-[[5-Chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI001766
Name
N-[2-[[5-Chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular Formula
C17H16ClN7O
Molecular Weight
369.8 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[2-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C17H16ClN7O/c1-3-15(26)21-12-6-4-5-7-13(12)22-16-11(18)10-19-17(24-16)23-14-8-9-20-25(14)2/h3-10H,1H2,2H3,(H,21,26)(H2,19,22,23,24)
InChI Key
WXMCOSHTOJTIFK-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccnn2C)ncc1Cl
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

369.8 g/mol

Computed by RDKit

logP

2.92

Computed by ALOGPS

logS

-3.72

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

96.76 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

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ZC2728953

Similarity Score: 0.63

ZC73328

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.