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

CovInDB Inhibitor

CI003603

Name

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

Molecular Formula

C₂₇H₂₇F₃N₆O₄

Molecular Weight

556.2 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H27F3N6O4/c1-4-24(38)32-18-6-5-7-20(14-18)40-25-21(27(28,29)30)16-31-26(34-25)33-22-9-8-19(15-23(22)39-3)36-12-10-35(11-13-36)17(2)37/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,38)(H,31,33,34)

InChI Key

BKGAQRNSVMXWHB-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

556.2 g/mol

Computed by RDKit

logP

4.49

Computed by ALOGPS

logS

-4.41

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

108.92 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.