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

CovInDB Inhibitor

CI001746

Name

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

Molecular Formula

C₃₄H₃₅ClF₃N₇O₃

Molecular Weight

682.1 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[4-(dimethylamino)phenyl]-2-(trifluoromethyl)prop-2-enamide

InChI

InChI=1S/C34H35ClF3N7O3/c1-43(2)24-10-8-22(9-11-24)18-27(34(36,37)38)31(46)40-23-6-5-7-26(19-23)48-32-28(35)21-39-33(42-32)41-29-13-12-25(20-30(29)47-4)45-16-14-44(3)15-17-45/h5-13,18-21H,14-17H2,1-4H3,(H,40,46)(H,39,41,42)/b27-18-

InChI Key

AZPQHHYAMDTQJO-IMRQLAEWSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

682.1 g/mol

Computed by RDKit

logP

6.75

Computed by ALOGPS

logS

-5.26

Computed by ALOGPS

Heavy Atom Count

48

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

10

Computed by RDKit

Topological Polar Surface Area

95.09 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.