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

CovInDB Inhibitor

CI001737

Name

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

Molecular Formula

C₃₃H₂₉ClN₈O₃

Molecular Weight

621.1 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-cyanophenyl)prop-2-enamide

InChI

InChI=1S/C33H29ClN8O3/c1-41-12-14-42(15-13-41)26-10-11-29(30(18-26)44-2)39-33-37-21-28(34)32(40-33)45-27-5-3-4-25(17-27)38-31(43)24(20-36)16-22-6-8-23(19-35)9-7-22/h3-11,16-18,21H,12-15H2,1-2H3,(H,38,43)(H,37,39,40)/b24-16+

InChI Key

CMKAFFASPSZXRU-LFVJCYFKSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

621.1 g/mol

Computed by RDKit

logP

4.77

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

45

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

9

Computed by RDKit

Topological Polar Surface Area

139.43 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.