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

CovInDB Inhibitor

CI003729

Name

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

Molecular Formula

C₂₀H₂₂N₆O

Molecular Weight

362.19 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C20H22N6O/c1-2-17(27)25-10-6-9-15(12-25)26-20-18(19(21)22-13-23-20)16(24-26)11-14-7-4-3-5-8-14/h2-5,7-8,13,15H,1,6,9-12H2,(H2,21,22,23)/t15-/m1/s1

InChI Key

NTYXFJPDTRPPAO-OAHLLOKOSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(Cc3ccccc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

362.19 g/mol

Computed by RDKit

logP

2.16

Computed by ALOGPS

logS

-3.4

Computed by ALOGPS

Heavy Atom Count

27

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

4

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.