(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide

CovInDB Inhibitor

CI001732

Name

(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide

Molecular Formula

C₃₂H₂₉ClFN₇O₃

Molecular Weight

614.1 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide

InChI

InChI=1S/C32H29ClFN7O3/c1-40-12-14-41(15-13-40)25-10-11-28(29(18-25)43-2)38-32-36-20-27(33)31(39-32)44-26-5-3-4-24(17-26)37-30(42)22(19-35)16-21-6-8-23(34)9-7-21/h3-11,16-18,20H,12-15H2,1-2H3,(H,37,42)(H,36,38,39)/b22-16+

InChI Key

YLKGOUUWGODSMW-CJLVFECKSA-N

Canonical SMILES

COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc(F)cc3)c2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

614.1 g/mol

Computed by RDKit

logP

5.65

Computed by ALOGPS

logS

-4.89

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

115.64 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.