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

CovInDB Inhibitor

CI004032

Name

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

Molecular Formula

C₁₃H₁₅IN₆O

Molecular Weight

398.04 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C13H15IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h2,7-8H,1,3-6H2,(H2,15,16,17)/t8-/m1/s1

InChI Key

CTFXOUXSBGMYTJ-MRVPVSSYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

398.04 g/mol

Computed by RDKit

logP

1.24

Computed by ALOGPS

logS

-2.91

Computed by ALOGPS

Heavy Atom Count

21

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

2

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.