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

CovInDB Inhibitor

CI001597

Name

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

Molecular Formula

C₂₄H₂₃ClF₂N₆O₂

Molecular Weight

500.9 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholino-anilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

InChI

InChI=1S/C24H23ClF2N6O2/c1-2-21(34)30-16-5-3-4-15(10-16)13-28-23-18(25)14-29-24(32-23)31-17-11-19(26)22(20(27)12-17)33-6-8-35-9-7-33/h2-5,10-12,14H,1,6-9,13H2,(H,30,34)(H2,28,29,31,32)

InChI Key

HJOAVUHTQSUCDC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)c(F)c3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

500.9 g/mol

Computed by RDKit

logP

4.75

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

35

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.