(E)-1-[(3R)-3-[4-amino-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-(dimethylamino)but-2-en-1-one

CovInDB Inhibitor

CI004136

Name

(E)-1-[(3R)-3-[4-amino-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-(dimethylamino)but-2-en-1-one

Molecular Formula

C₂₃H₂₆F₃N₇O

Molecular Weight

473.22 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

(E)-1-[(3R)-3-[4-amino-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-(dimethylamino)but-2-en-1-one

InChI

InChI=1S/C23H26F3N7O/c1-31(2)10-5-9-18(34)32-11-4-8-17(13-32)33-22-19(21(27)28-14-29-22)20(30-33)15-6-3-7-16(12-15)23(24,25)26/h3,5-7,9,12,14,17H,4,8,10-11,13H2,1-2H3,(H2,27,28,29)/b9-5+/t17-/m1/s1

InChI Key

LYSUCVDWBYXOKH-HFTQHKIXSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

473.22 g/mol

Computed by RDKit

logP

2.51

Computed by ALOGPS

logS

-4.27

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

93.17 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.