(E)-N-[4-(3-chloro-4-pyrimidin-2-ylsulfanyl-anilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002504

Name

(E)-N-[4-(3-chloro-4-pyrimidin-2-ylsulfanyl-anilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₇H₂₄ClN₇O₂S

Molecular Weight

545.14 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-pyrimidin-2-ylsulfanyl-anilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C27H24ClN7O2S/c1-35(2)11-4-6-25(36)34-22-13-19-21(14-23(22)37-3)32-16-17(15-29)26(19)33-18-7-8-24(20(28)12-18)38-27-30-9-5-10-31-27/h4-10,12-14,16H,11H2,1-3H3,(H,32,33)(H,34,36)/b6-4+

InChI Key

JUXPIUCKZXFRKA-GQCTYLIASA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

545.14 g/mol

Computed by RDKit

logP

4.68

Computed by ALOGPS

logS

-4.8

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

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

116.06 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.