3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C124H110FN31O8 — CID 157485250

About 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 157485250) has the molecular formula C124H110FN31O8 and a molecular weight of 2181.45 g/mol. Its IUPAC name is 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 157485250
• Molecular Formula: C124H110FN31O8
• Molecular Weight: 2181.45 g/mol
• Exact Mass: 2179.91
• IUPAC Name: 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: COCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(C4=CCOCC4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(CF)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(CO)c3c(N)ncnc32)cc2cccc(C)c2c1=O.[C-]#[N+]Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12
• InChI: InChI=1S/C27H24N6O2.C25H21N7O.C25H24N6O2.C24H22N6O2.C23H19FN6O/c1-17-6-5-7-19-14-21(33(27(34)22(17)19)20-8-3-2-4-9-20)15-32-26-23(25(28)29-16-30-26)24(31-32)18-10-12-35-13-11-18;1-15-7-4-5-10-20(15)32-18(11-17-9-6-8-16(2)21(17)25(32)33)13-31-24-22(19(30-31)12-27-3)23(26)28-14-29-24;1-15-7-4-5-10-20(15)31-18(11-17-9-6-8-16(2)21(17)25(31)32)12-30-24-22(19(29-30)13-33-3)23(26)27-14-28-24;1-14-6-3-4-9-19(14)30-17(10-16-8-5-7-15(2)20(16)24(30)32)11-29-23-21(18(12-31)28-29)22(25)26-13-27-23;1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-29-22-20(18(11-24)28-29)21(25)26-13-27-22/h2-10,14,16H,11-13,15H2,1H3,(H2,28,29,30);4-11,14H,12-13H2,1-2H3,(H2,26,28,29);4-11,14H,12-13H2,1-3H3,(H2,26,27,28);3-10,13,31H,11-12H2,1-2H3,(H2,25,26,27);2-10,13H,11-12H2,1H3,(H2,25,26,27)
• InChIKey: BWQFIIMDUFVVJC-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 501.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.45
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 157485250) is 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is COCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.Cc1cccc2cc(Cn3nc(C4=CCOCC4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(CF)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1ccccc1-n1c(Cn2nc(CO)c3c(N)ncnc32)cc2cccc(C)c2c1=O.[C-]#[N+]Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.

What is the InChIKey of 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is BWQFIIMDUFVVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2.C25H21N7O.C25H24N6O2.C24H22N6O2.C23H19FN6O/c1-17-6-5-7-19-14-21(33(27(34)22(17)19)20-8-3-2-4-9-20)15-32-26-23(25(28)29-16-30-26)24(31-32)18-10-12-35-13-11-18;1-15-7-4-5-10-20(15)32-18(11-17-9-6-8-16(2)21(17)25(32)33)13-31-24-22(19(30-31)12-27-3)23(26)28-14-29-24;1-15-7-4-5-10-20(15)31-18(11-17-9-6-8-16(2)21(17)25(31)32)12-30-24-22(19(29-30)13-33-3)23(26)27-14-28-24;1-14-6-3-4-9-19(14)30-17(10-16-8-5-7-15(2)20(16)24(30)32)11-29-23-21(18(12-31)28-29)22(25)26-13-27-23;1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-29-22-20(18(11-24)28-29)21(25)26-13-27-22/h2-10,14,16H,11-13,15H2,1H3,(H2,28,29,30);4-11,14H,12-13H2,1-2H3,(H2,26,28,29);4-11,14H,12-13H2,1-3H3,(H2,26,27,28);3-10,13,31H,11-12H2,1-2H3,(H2,25,26,27);2-10,13H,11-12H2,1H3,(H2,25,26,27).

What are the key properties of 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 2181.45 g/mol, XLogP of 17.60, 21 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(isocyanomethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 157485250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).