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

CovInDB Inhibitor

CI003886

Name

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

Molecular Formula

C₂₅H₂₄FN₇O₂

Molecular Weight

473.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H24FN7O2/c1-2-21(34)32-11-5-7-18(13-32)33-25-22(24(27)29-15-30-25)23(31-33)16-8-9-20(19(26)12-16)35-14-17-6-3-4-10-28-17/h2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,27,29,30)/t18-/m1/s1

InChI Key

FKLLWVVGRMVHLW-GOSISDBHSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

473.2 g/mol

Computed by RDKit

logP

2.87

Computed by ALOGPS

logS

-4.22

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

112.05 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.