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

CovInDB Inhibitor

CI001747

Name

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

Molecular Formula

C₃₃H₃₂ClF₃N₆O₄

Molecular Weight

669.1 g/mol

Structure

  Warhead   Similar Compounds

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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-methoxyphenyl)-2-(trifluoromethyl)prop-2-enamide

InChI

InChI=1S/C33H32ClF3N6O4/c1-42-13-15-43(16-14-42)23-9-12-28(29(19-23)46-3)40-32-38-20-27(34)31(41-32)47-25-6-4-5-22(18-25)39-30(44)26(33(35,36)37)17-21-7-10-24(45-2)11-8-21/h4-12,17-20H,13-16H2,1-3H3,(H,39,44)(H,38,40,41)/b26-17-

InChI Key

XHUZYANVQMWBMH-ONUIUJJFSA-N

Canonical SMILES

COc1ccc(/C=C(/C(=O)Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3Cl)c2)C(F)(F)F)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

669.1 g/mol

Computed by RDKit

logP

6.47

Computed by ALOGPS

logS

-5.39

Computed by ALOGPS

Heavy Atom Count

47

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

101.08 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.