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

CovInDB Inhibitor

CI002975

Name

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

Molecular Formula

C₂₅H₂₄ClF₃N₆O₂

Molecular Weight

532.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H24ClF3N6O2/c1-3-22(36)31-16-5-4-6-18(13-16)37-23-20(26)15-30-24(33-23)32-21-8-7-17(14-19(21)25(27,28)29)35-11-9-34(2)10-12-35/h3-8,13-15H,1,9-12H2,2H3,(H,31,36)(H,30,32,33)

InChI Key

BJAFEGHEWRKAGM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

532.16 g/mol

Computed by RDKit

logP

5.26

Computed by ALOGPS

logS

-4.64

Computed by ALOGPS

Heavy Atom Count

37

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

7

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.