N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006014
Name
N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
Molecular Formula
C17H16N6O
Molecular Weight
320.1385591 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C17H16N6O/c1-3-17(24)22-13-6-4-5-12(7-13)15-8-16(19-11-18-15)21-14-9-20-23(2)10-14/h3-11H,1H2,2H3,(H,22,24)(H,18,19,21)
InChI Key
HUJUUZWPWFHSFM-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

320.1385591 g/mol

Computed by RDKit

logP

2.517

Computed by ALOGPS

logS

-4.486

Computed by ALOGPS

Heavy Atom Count

24

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

84.73 Å2

Computed by RDKit



3D Structure



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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ZC766148

Similarity Score: 0.64

ZC396324

Similarity Score: 0.57



Similar Natural compounds

No similar natural compounds found for this inhibitor.