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

CovInDB Inhibitor

CI001745

Name

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

Molecular Formula

C₃₂H₂₉ClF₄N₆O₃

Molecular Weight

657.1 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-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide

InChI

InChI=1S/C32H29ClF4N6O3/c1-42-12-14-43(15-13-42)23-10-11-27(28(18-23)45-2)40-31-38-19-26(33)30(41-31)46-24-5-3-4-22(17-24)39-29(44)25(32(35,36)37)16-20-6-8-21(34)9-7-20/h3-11,16-19H,12-15H2,1-2H3,(H,39,44)(H,38,40,41)/b25-16-

InChI Key

HFKPIESUMGRTII-XYGWBWBKSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

657.1 g/mol

Computed by RDKit

logP

6.32

Computed by ALOGPS

logS

-5.53

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

91.85 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.