1-[(3R)-3-[4-amino-3-[3-methoxy-4-(2-pyridylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI003877

Name

1-[(3R)-3-[4-amino-3-[3-methoxy-4-(2-pyridylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₆H₂₇N₇O₃

Molecular Weight

485.22 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[4-amino-3-[3-methoxy-4-(2-pyridylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C26H27N7O3/c1-3-22(34)32-12-6-8-19(14-32)33-26-23(25(27)29-16-30-26)24(31-33)17-9-10-20(21(13-17)35-2)36-15-18-7-4-5-11-28-18/h3-5,7,9-11,13,16,19H,1,6,8,12,14-15H2,2H3,(H2,27,29,30)/t19-/m1/s1

InChI Key

NEWGJJPXNOMHNW-LJQANCHMSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(OC)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

485.22 g/mol

Computed by RDKit

logP

3.02

Computed by ALOGPS

logS

-4.2

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

121.28 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.