N-[3-[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

CovInDB Inhibitor

CI002959

Name

N-[3-[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Molecular Formula

C₂₄H₂₄ClN₅O₄

Molecular Weight

481.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[5-chloro-2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

InChI

InChI=1S/C24H24ClN5O4/c1-3-22(31)27-16-5-4-6-18(13-16)34-23-19(25)15-26-24(29-23)28-20-8-7-17(14-21(20)32-2)30-9-11-33-12-10-30/h3-8,13-15H,1,9-12H2,2H3,(H,27,31)(H,26,28,29)

InChI Key

SGYVANQNHBGWFO-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

481.15 g/mol

Computed by RDKit

logP

4.47

Computed by ALOGPS

logS

-4.29

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

97.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.