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

CovInDB Inhibitor

CI007943

Name

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

Molecular Formula

C23H23N9O2

Molecular Weight

457.197471 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H23N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h3,6-9,12-13,17H,1,4-5,10-11H2,2H3,(H2,24,25,26)/t17-/m1/s1

InChI Key

CKAJNPCKXKPZBT-QGZVFWFLSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1

Cocrystal structures

6IB2

Molecular Weight

457.197471 g/mol

Computed by RDKit

logP

1.4

Computed by ALOGPS

logS

-3.2

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

137.71 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.