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

CovInDB Inhibitor

CI003638

Name

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

Molecular Formula

C₂₄H₂₆N₆O₂S

Molecular Weight

462.18 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H26N6O2S/c1-3-22(31)26-18-5-4-6-19(15-18)27-23-21(33-2)16-25-24(29-23)28-17-7-9-20(10-8-17)30-11-13-32-14-12-30/h3-10,15-16H,1,11-14H2,2H3,(H,26,31)(H2,25,27,28,29)

InChI Key

YCVQQORGOKSWJU-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2SC)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

462.18 g/mol

Computed by RDKit

logP

4.24

Computed by ALOGPS

logS

-4.63

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

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.