N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003977
Name
N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
Molecular Formula
C15H12N4O
Molecular Weight
264.1 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
InChI
InChI=1S/C15H12N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h2-9H,1H2,(H,19,20)(H,16,17,18)
InChI Key
FFMBRNVTWGVDHP-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
Cocrystal structures
5TTV


Calculated Properties

Molecular Weight

264.1 g/mol

Computed by RDKit

logP

2.11

Computed by ALOGPS

logS

-3.56

Computed by ALOGPS

Heavy Atom Count

20

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

70.67 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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Similar Natural compounds

No similar natural compounds found for this inhibitor.