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

CovInDB Inhibitor

CI002957

Name

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

Molecular Formula

C₂₀H₁₆ClFN₄O₃

Molecular Weight

414.09 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C20H16ClFN4O3/c1-3-18(27)24-13-5-4-6-14(10-13)29-19-15(21)11-23-20(26-19)25-16-8-7-12(22)9-17(16)28-2/h3-11H,1H2,2H3,(H,24,27)(H,23,25,26)

InChI Key

IVRVQNYHBDCDMQ-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

414.09 g/mol

Computed by RDKit

logP

4.76

Computed by ALOGPS

logS

-4.81

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

85.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.