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

C96H84ClF3N24O8 — CID 161343838

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O.CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O.CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O.CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C24H21ClN6O2.C24H20F2N6O2.C24H21FN6O2.C24H22N6O2/c1-13(2)31-16(9-14-5-4-8-18(25)19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-6-3-7-17(32)10-15;1-12(2)32-16(7-13-4-3-5-18(26)19(13)24(32)34)10-31-23-20(22(27)28-11-29-23)21(30-31)14-6-15(25)9-17(33)8-14;1-13(2)31-17(8-14-5-3-4-6-19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-7-16(25)10-18(32)9-15;1-14(2)30-17(10-15-6-3-4-9-19(15)24(30)32)12-29-23-20(22(25)26-13-27-23)21(28-29)16-7-5-8-18(31)11-16/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28);3-9,11-12,33H,10H2,1-2H3,(H2,27,28,29);3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28);3-11,13-14,31H,12H2,1-2H3,(H2,25,26,27)
InChIKeyVNAOGLIHJMRJRQ-UHFFFAOYSA-N
MW1794.33 g/mol
LogP15.97
Rot. Bonds16

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

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one (PubChem CID 161343838) has the molecular formula C96H84ClF3N24O8 and a molecular weight of 1794.33 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
PubChem CID161343838
Molecular FormulaC96H84ClF3N24O8
Molecular Weight1794.33 g/mol
Exact Mass1792.65
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O.CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O.CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O.CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C24H21ClN6O2.C24H20F2N6O2.C24H21FN6O2.C24H22N6O2/c1-13(2)31-16(9-14-5-4-8-18(25)19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-6-3-7-17(32)10-15;1-12(2)32-16(7-13-4-3-5-18(26)19(13)24(32)34)10-31-23-20(22(27)28-11-29-23)21(30-31)14-6-15(25)9-17(33)8-14;1-13(2)31-17(8-14-5-3-4-6-19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-7-16(25)10-18(32)9-15;1-14(2)30-17(10-15-6-3-4-9-19(15)24(30)32)12-29-23-20(22(25)26-13-27-23)21(28-29)16-7-5-8-18(31)11-16/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28);3-9,11-12,33H,10H2,1-2H3,(H2,27,28,29);3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28);3-11,13-14,31H,12H2,1-2H3,(H2,25,26,27)
InChIKeyVNAOGLIHJMRJRQ-UHFFFAOYSA-N
XLogP15.97
TPSA447.40 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.33
LogP ≤ 515.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-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

Related Compounds

3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
CID 58008763
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
CID 58008834
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one
CID 58008919
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
CID 58009049
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
CID 58009119
3-[1-[4-Amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 136367783
3-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 136929228
3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 136929231
3-[[4-Amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
CID 137296364
6-[4-Amino-3-(4-fluoro-3-hydroxyphenyl)-1-[[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
CID 138659281
6-[4-Amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
CID 138659395
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one
CID 144620511

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]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one (CID 161343838) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one is CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O.CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O.CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O.CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one?
The InChIKey is VNAOGLIHJMRJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2.C24H20F2N6O2.C24H21FN6O2.C24H22N6O2/c1-13(2)31-16(9-14-5-4-8-18(25)19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-6-3-7-17(32)10-15;1-12(2)32-16(7-13-4-3-5-18(26)19(13)24(32)34)10-31-23-20(22(27)28-11-29-23)21(30-31)14-6-15(25)9-17(33)8-14;1-13(2)31-17(8-14-5-3-4-6-19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-7-16(25)10-18(32)9-15;1-14(2)30-17(10-15-6-3-4-9-19(15)24(30)32)12-29-23-20(22(25)26-13-27-23)21(28-29)16-7-5-8-18(31)11-16/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28);3-9,11-12,33H,10H2,1-2H3,(H2,27,28,29);3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28);3-11,13-14,31H,12H2,1-2H3,(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]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one has a molecular weight of 1794.33 g/mol, XLogP of 15.97, 16 rotatable bonds, 8 hydrogen bond donors, and 32 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]-8-fluoro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 161343838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).