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

CovInDB Inhibitor

CI001736

Name

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

Molecular Formula

C₃₄H₃₅ClN₈O₃

Molecular Weight

639.1 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-(dimethylamino)phenyl]prop-2-enamide

InChI

InChI=1S/C34H35ClN8O3/c1-41(2)26-10-8-23(9-11-26)18-24(21-36)32(44)38-25-6-5-7-28(19-25)46-33-29(35)22-37-34(40-33)39-30-13-12-27(20-31(30)45-4)43-16-14-42(3)15-17-43/h5-13,18-20,22H,14-17H2,1-4H3,(H,38,44)(H,37,39,40)/b24-18+

InChI Key

BMARUILMGFIKGU-HKOYGPOVSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

639.1 g/mol

Computed by RDKit

logP

5.72

Computed by ALOGPS

logS

-4.78

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

118.88 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.