N-[4-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI001446

Name

N-[4-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Molecular Formula

C₂₁H₁₆ClN₅O

Molecular Weight

389.8 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C21H16ClN5O/c1-2-19(28)25-13-7-9-14(10-8-13)26-21-24-12-17(22)20(27-21)16-11-23-18-6-4-3-5-15(16)18/h2-12,23H,1H2,(H,25,28)(H,24,26,27)

InChI Key

HIDQBJIUUMDHMC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

389.8 g/mol

Computed by RDKit

logP

4.57

Computed by ALOGPS

logS

-5.09

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

82.7 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.