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

CovInDB Inhibitor

CI003866

Name

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

Molecular Formula

C₂₃H₂₁FN₆O

Molecular Weight

416.18 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H21FN6O/c1-2-19(31)29-11-5-6-14(12-29)30-23-20(22(25)26-13-27-23)21(28-30)17-9-10-18(24)16-8-4-3-7-15(16)17/h2-4,7-10,13-14H,1,5-6,11-12H2,(H2,25,26,27)/t14-/m1/s1

InChI Key

NITAZCPUWJICHO-CQSZACIVSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c4ccccc34)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

416.18 g/mol

Computed by RDKit

logP

3.24

Computed by ALOGPS

logS

-4.21

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

5

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.