N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-fluoro-phenyl]prop-2-enamide

CovInDB Inhibitor

CI002980

Name

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-fluoro-phenyl]prop-2-enamide

Molecular Formula

C₂₅H₂₆ClFN₆O₃

Molecular Weight

512.17 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-fluoro-phenyl]prop-2-enamide

InChI

InChI=1S/C25H26ClFN6O3/c1-4-22(34)29-19-6-5-7-20(23(19)27)36-24-17(26)15-28-25(31-24)30-18-9-8-16(14-21(18)35-3)33-12-10-32(2)11-13-33/h4-9,14-15H,1,10-13H2,2-3H3,(H,29,34)(H,28,30,31)

InChI Key

WWWPWNPDHPUEFV-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1F

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

512.17 g/mol

Computed by RDKit

logP

4.65

Computed by ALOGPS

logS

-4.28

Computed by ALOGPS

Heavy Atom Count

36

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

91.85 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.