3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one

C110H95F2IN24O8 — CID 157453377

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (PubChem CID 157453377) has the molecular formula C110H95F2IN24O8 and a molecular weight of 2046.03 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
• PubChem CID: 157453377
• Molecular Formula: C110H95F2IN24O8
• Molecular Weight: 2046.03 g/mol
• Exact Mass: 2044.68
• IUPAC Name: 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
• SMILES: CCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.CCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12.Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
• InChI: InChI=1S/C30H25FN6O2.C30H26N6O2.C28H21FN6O3.C22H23IN6O/c1-3-18-8-4-5-10-24(18)37-22(12-19-9-6-7-17(2)25(19)30(37)39)15-36-29-26(28(32)33-16-34-29)27(35-36)20-11-21(31)14-23(38)13-20;1-3-19-9-4-5-13-24(19)36-22(14-20-10-6-8-18(2)25(20)30(36)38)16-35-29-26(28(31)32-17-33-29)27(34-35)21-11-7-12-23(37)15-21;1-15-5-4-6-16-10-19(35(28(38)23(15)16)21-7-2-3-8-22(21)37)13-34-27-24(26(30)31-14-32-27)25(33-34)17-9-18(29)12-20(36)11-17;1-13-6-5-7-14-10-16(29(22(30)17(13)14)15-8-3-2-4-9-15)11-28-21-18(19(23)27-28)20(24)25-12-26-21/h4-14,16,38H,3,15H2,1-2H3,(H2,32,33,34);4-15,17,37H,3,16H2,1-2H3,(H2,31,32,33);2-12,14,36-37H,13H2,1H3,(H2,30,31,32);5-7,10,12,15H,2-4,8-9,11H2,1H3,(H2,24,25,26)
• InChIKey: BTBDRMRLABVAHN-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 447.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.03
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

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-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (CID 157453377) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-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-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one is CCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.CCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12.Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CCCCC3)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-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?

The InChIKey is BTBDRMRLABVAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2.C30H26N6O2.C28H21FN6O3.C22H23IN6O/c1-3-18-8-4-5-10-24(18)37-22(12-19-9-6-7-17(2)25(19)30(37)39)15-36-29-26(28(32)33-16-34-29)27(35-36)20-11-21(31)14-23(38)13-20;1-3-19-9-4-5-13-24(19)36-22(14-20-10-6-8-18(2)25(20)30(36)38)16-35-29-26(28(31)32-17-33-29)27(34-35)21-11-7-12-23(37)15-21;1-15-5-4-6-16-10-19(35(28(38)23(15)16)21-7-2-3-8-22(21)37)13-34-27-24(26(30)31-14-32-27)25(33-34)17-9-18(29)12-20(36)11-17;1-13-6-5-7-14-10-16(29(22(30)17(13)14)15-8-3-2-4-9-15)11-28-21-18(19(23)27-28)20(24)25-12-26-21/h4-14,16,38H,3,15H2,1-2H3,(H2,32,33,34);4-15,17,37H,3,16H2,1-2H3,(H2,31,32,33);2-12,14,36-37H,13H2,1H3,(H2,30,31,32);5-7,10,12,15H,2-4,8-9,11H2,1H3,(H2,24,25,26).

What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one has a molecular weight of 2046.03 g/mol, XLogP of 18.62, 17 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]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 157453377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).