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

CovInDB Inhibitor

CI003865

Name

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

Molecular Formula

C₂₂H₂₇N₇O

Molecular Weight

405.23 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C22H27N7O/c1-27(2)12-7-11-18(30)28-13-6-10-17(14-28)29-22-19(21(23)24-15-25-22)20(26-29)16-8-4-3-5-9-16/h3-5,7-9,11,15,17H,6,10,12-14H2,1-2H3,(H2,23,24,25)/b11-7+/t17-/m1/s1

InChI Key

PRYICAVDSVRANS-VDZSZVPASA-N

Canonical SMILES

CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

405.23 g/mol

Computed by RDKit

logP

2.15

Computed by ALOGPS

logS

-3.29

Computed by ALOGPS

Heavy Atom Count

30

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.