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

CovInDB Inhibitor

CI002972

Name

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

Molecular Formula

C₂₆H₂₆ClF₃N₆O₂

Molecular Weight

546.18 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H26ClF3N6O2/c1-3-23(37)32-18-5-4-6-19(14-18)38-24-21(27)15-31-25(34-24)33-22-8-7-17(13-20(22)26(28,29)30)16-36-11-9-35(2)10-12-36/h3-8,13-15H,1,9-12,16H2,2H3,(H,32,37)(H,31,33,34)

InChI Key

VZMXRYLQGIGDFH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

546.18 g/mol

Computed by RDKit

logP

4.61

Computed by ALOGPS

logS

-4.66

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

82.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.