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

CovInDB Inhibitor

CI004108

Name

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

Molecular Formula

C₁₆H₂₀N₆O

Molecular Weight

312.17 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C16H20N6O/c1-2-12(23)21-7-3-4-11(8-21)22-16-13(15(17)18-9-19-16)14(20-22)10-5-6-10/h2,9-11H,1,3-8H2,(H2,17,18,19)/t11-/m1/s1

InChI Key

MOLYQESFEXWLIR-LLVKDONJSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(C3CC3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

312.17 g/mol

Computed by RDKit

logP

1.08

Computed by ALOGPS

logS

-2.61

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

89.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.