3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide

C107H91F2N27O7S — CID 158286809

About 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide

3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide (PubChem CID 158286809) has the molecular formula C107H91F2N27O7S and a molecular weight of 1937.15 g/mol. Its IUPAC name is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide
• PubChem CID: 158286809
• Molecular Formula: C107H91F2N27O7S
• Molecular Weight: 1937.15 g/mol
• Exact Mass: 1935.73
• IUPAC Name: 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide
• SMILES: C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)c2ncnc(N)c12.CC(=O)N(O)CCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4cccc(F)c4)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C31H23FN8O2S.C27H27N7O3.C25H22N6O.C24H19FN6O/c1-16-5-3-6-18-11-22(40(30(42)25(16)18)21-8-4-7-20(32)13-21)14-39-29-26(28(33)34-15-35-29)27(38-39)19-9-10-23-24(12-19)43-31(37-23)36-17(2)41;1-16-7-4-5-10-22(16)34-20(13-19-9-6-8-17(2)23(19)27(34)36)14-32-26-24(25(28)29-15-30-26)21(31-32)11-12-33(37)18(3)35;1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2;1-3-18-21-22(26)27-13-28-23(21)30(29-18)12-16-11-15-8-6-7-14(2)20(15)24(32)31(16)19-10-5-4-9-17(19)25/h3-13,15H,14H2,1-2H3,(H2,33,34,35)(H,36,37,41);4-10,13,15,37H,11-12,14H2,1-3H3,(H2,28,29,30);4-12,14H,1,13H2,2-3H3,(H2,26,27,28);3-11,13H,1,12H2,2H3,(H2,26,27,28)
• InChIKey: GKWMCHNDTQBCTH-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 449.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.15
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide?

The IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide (CID 158286809) is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide.

What is the SMILES notation for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide?

The canonical SMILES for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide is C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)c2ncnc(N)c12.CC(=O)N(O)CCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4cccc(F)c4)c4ncnc(N)c34)cc2s1.

What is the InChIKey of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide?

The InChIKey is GKWMCHNDTQBCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN8O2S.C27H27N7O3.C25H22N6O.C24H19FN6O/c1-16-5-3-6-18-11-22(40(30(42)25(16)18)21-8-4-7-20(32)13-21)14-39-29-26(28(33)34-15-35-29)27(38-39)19-9-10-23-24(12-19)43-31(37-23)36-17(2)41;1-16-7-4-5-10-22(16)34-20(13-19-9-6-8-17(2)23(19)27(34)36)14-32-26-24(25(28)29-15-30-26)21(31-32)11-12-33(37)18(3)35;1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2;1-3-18-21-22(26)27-13-28-23(21)30(29-18)12-16-11-15-8-6-7-14(2)20(15)24(32)31(16)19-10-5-4-9-17(19)25/h3-13,15H,14H2,1-2H3,(H2,33,34,35)(H,36,37,41);4-10,13,15,37H,11-12,14H2,1-3H3,(H2,28,29,30);4-12,14H,1,13H2,2-3H3,(H2,26,27,28);3-11,13H,1,12H2,2H3,(H2,26,27,28).

What are the key properties of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide?

3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide has a molecular weight of 1937.15 g/mol, XLogP of 16.47, 19 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide is sourced from PubChem (CID 158286809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).