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

CovInDB Inhibitor

CI001599

Name

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

Molecular Formula

C₂₄H₂₅ClN₆O₂

Molecular Weight

464.9 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[[5-chloro-2-(4-morpholinoanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

InChI

InChI=1S/C24H25ClN6O2/c1-2-22(32)28-19-5-3-4-17(14-19)15-26-23-21(25)16-27-24(30-23)29-18-6-8-20(9-7-18)31-10-12-33-13-11-31/h2-9,14,16H,1,10-13,15H2,(H,28,32)(H2,26,27,29,30)

InChI Key

ADSRAQFBQNFKGE-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

464.9 g/mol

Computed by RDKit

logP

4.56

Computed by ALOGPS

logS

-4.6

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

91.41 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.