3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one

C23H19FN6O2 — CID 58008695

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C)c(=O)c12
InChIInChI=1S/C23H19FN6O2/c1-12-4-3-5-13-7-16(29(2)23(32)18(12)13)10-30-22-19(21(25)26-11-27-22)20(28-30)14-6-15(24)9-17(31)8-14/h3-9,11,31H,10H2,1-2H3,(H2,25,26,27)
InChIKeyAGRGWKOEUGLVFA-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.13
Rot. Bonds3

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one (PubChem CID 58008695) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one
PubChem CID58008695
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C)c(=O)c12
InChIInChI=1S/C23H19FN6O2/c1-12-4-3-5-13-7-16(29(2)23(32)18(12)13)10-30-22-19(21(25)26-11-27-22)20(28-30)14-6-15(24)9-17(31)8-14/h3-9,11,31H,10H2,1-2H3,(H2,25,26,27)
InChIKeyAGRGWKOEUGLVFA-UHFFFAOYSA-N
XLogP3.13
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one (CID 58008695) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one?
The InChIKey is AGRGWKOEUGLVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-12-4-3-5-13-7-16(29(2)23(32)18(12)13)10-30-22-19(21(25)26-11-27-22)20(28-30)14-6-15(24)9-17(31)8-14/h3-9,11,31H,10H2,1-2H3,(H2,25,26,27).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one has a molecular weight of 430.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2,8-dimethylisoquinolin-1-one is sourced from PubChem (CID 58008695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).