5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

C93H83FN36O6 — CID 167594358

About 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 167594358) has the molecular formula C93H83FN36O6 and a molecular weight of 1819.93 g/mol. Its IUPAC name is 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 167594358
• Molecular Formula: C93H83FN36O6
• Molecular Weight: 1819.93 g/mol
• Exact Mass: 1818.73
• IUPAC Name: 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2cnn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O
• InChI: InChI=1S/C26H22FN9O2.C24H21N9O.C23H21N9O2.C20H19N9O/c1-13-6-4-5-7-17(13)36-19(31-21-14(2)32-34(3)23(21)26(36)38)11-35-25-20(24(28)29-12-30-25)22(33-35)15-8-9-16(27)18(37)10-15;1-14-5-3-4-6-18(14)33-19(29-17-11-28-31(2)21(17)24(33)34)12-32-23-20(22(25)26-13-27-23)16(30-32)10-9-15-7-8-15;1-13-7-4-5-9-16(13)32-17(27-19-14(2)28-30(3)20(19)23(32)34)11-31-22-18(21(24)25-12-26-22)15(29-31)8-6-10-33;1-11-6-4-5-7-13(11)29-14(25-15-12(2)26-27(3)17(15)20(29)30)8-28-10-24-16-18(21)22-9-23-19(16)28/h4-10,12,37H,11H2,1-3H3,(H2,28,29,30);3-6,11,13,15H,7-8,12H2,1-2H3,(H2,25,26,27);4-5,7,9,12,33H,10-11H2,1-3H3,(H2,24,25,26);4-7,9-10H,8H2,1-3H3,(H2,21,22,23)
• InChIKey: IVVACHZHCWVUEC-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 529.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.93
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 167594358) is 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2cnn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.

What is the InChIKey of 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is IVVACHZHCWVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O2.C24H21N9O.C23H21N9O2.C20H19N9O/c1-13-6-4-5-7-17(13)36-19(31-21-14(2)32-34(3)23(21)26(36)38)11-35-25-20(24(28)29-12-30-25)22(33-35)15-8-9-16(27)18(37)10-15;1-14-5-3-4-6-18(14)33-19(29-17-11-28-31(2)21(17)24(33)34)12-32-23-20(22(25)26-13-27-23)16(30-32)10-9-15-7-8-15;1-13-7-4-5-9-16(13)32-17(27-19-14(2)28-30(3)20(19)23(32)34)11-31-22-18(21(24)25-12-26-22)15(29-31)8-6-10-33;1-11-6-4-5-7-13(11)29-14(25-15-12(2)26-27(3)17(15)20(29)30)8-28-10-24-16-18(21)22-9-23-19(16)28/h4-10,12,37H,11H2,1-3H3,(H2,28,29,30);3-6,11,13,15H,7-8,12H2,1-2H3,(H2,25,26,27);4-5,7,9,12,33H,10-11H2,1-3H3,(H2,24,25,26);4-7,9-10H,8H2,1-3H3,(H2,21,22,23).

What are the key properties of 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 1819.93 g/mol, XLogP of 7.33, 13 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(6-aminopurin-9-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 167594358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).