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

CovInDB Inhibitor

CI001740

Name

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

Molecular Formula

C₂₉H₂₈ClN₉O₃

Molecular Weight

586 g/mol

Structure

  Warhead   Similar Compounds

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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-(1H-imidazol-5-yl)prop-2-enamide

InChI

InChI=1S/C29H28ClN9O3/c1-38-8-10-39(11-9-38)22-6-7-25(26(14-22)41-2)36-29-33-17-24(30)28(37-29)42-23-5-3-4-20(13-23)35-27(40)19(15-31)12-21-16-32-18-34-21/h3-7,12-14,16-18H,8-11H2,1-2H3,(H,32,34)(H,35,40)(H,33,36,37)/b19-12+

InChI Key

HCSYAZVUCYAXNG-XDHOZWIPSA-N

Canonical SMILES

COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3cnc[nH]3)c2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

586 g/mol

Computed by RDKit

logP

4.16

Computed by ALOGPS

logS

-4.43

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

144.32 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.