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

CovInDB Inhibitor

CI002983

Name

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

Molecular Formula

C₂₅H₂₅F₃N₆O₂

Molecular Weight

498.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H25F3N6O2/c1-3-22(35)30-18-5-4-6-20(15-18)36-23-21(25(26,27)28)16-29-24(32-23)31-17-7-9-19(10-8-17)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,30,35)(H,29,31,32)

InChI Key

SGTLSXKBWGKVNM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(F)(F)F)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

498.2 g/mol

Computed by RDKit

logP

4.9

Computed by ALOGPS

logS

-4.38

Computed by ALOGPS

Heavy Atom Count

36

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.