5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

C95H83F2IN32O7 — CID 158586053

About 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 158586053) has the molecular formula C95H83F2IN32O7 and a molecular weight of 1949.83 g/mol. Its IUPAC name is 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 158586053
• Molecular Formula: C95H83F2IN32O7
• Molecular Weight: 1949.83 g/mol
• Exact Mass: 1948.61
• IUPAC Name: 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ccnc32)nc2cnn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ccnc32)nc2cnn(C)c2c1=O.Cc1ccccc1N1C(=O)C2C(C=NN2C)N=C1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ccnc21.Cc1ccccc1N1C(=O)C2C(C=NN2C)N=C1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ccnc21
• InChI: InChI=1S/2C26H23FN8O2.C23H20N8O2.C20H17IN8O/c1-14-5-3-4-6-20(14)35-21(31-19-12-30-33(2)24(19)26(35)37)13-34-25-22(18(28)7-8-29-25)23(32-34)15-9-16(27)11-17(36)10-15;1-14-5-3-4-6-19(14)35-21(31-18-12-30-33(2)24(18)26(35)37)13-34-25-22(17(28)9-10-29-25)23(32-34)15-7-8-16(27)20(36)11-15;1-14-6-3-4-8-18(14)31-19(27-17-12-26-29(2)21(17)23(31)33)13-30-22-20(15(24)9-10-25-22)16(28-30)7-5-11-32;1-11-5-3-4-6-14(11)29-15(25-13-9-24-27(2)17(13)20(29)30)10-28-19-16(18(21)26-28)12(22)7-8-23-19/h3-12,19,24,36H,13H2,1-2H3,(H2,28,29);3-12,18,24,36H,13H2,1-2H3,(H2,28,29);3-4,6,8-10,12,32H,11,13H2,1-2H3,(H2,24,25);3-9H,10H2,1-2H3,(H2,22,23)
• InChIKey: HTVLHCHCXTYOIM-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 489.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.83
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 158586053) is 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ccnc32)nc2cnn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ccnc32)nc2cnn(C)c2c1=O.Cc1ccccc1N1C(=O)C2C(C=NN2C)N=C1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ccnc21.Cc1ccccc1N1C(=O)C2C(C=NN2C)N=C1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ccnc21.

What is the InChIKey of 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is HTVLHCHCXTYOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23FN8O2.C23H20N8O2.C20H17IN8O/c1-14-5-3-4-6-20(14)35-21(31-19-12-30-33(2)24(19)26(35)37)13-34-25-22(18(28)7-8-29-25)23(32-34)15-9-16(27)11-17(36)10-15;1-14-5-3-4-6-19(14)35-21(31-18-12-30-33(2)24(18)26(35)37)13-34-25-22(17(28)9-10-29-25)23(32-34)15-7-8-16(27)20(36)11-15;1-14-6-3-4-8-18(14)31-19(27-17-12-26-29(2)21(17)23(31)33)13-30-22-20(15(24)9-10-25-22)16(28-30)7-5-11-32;1-11-5-3-4-6-14(11)29-15(25-13-9-24-27(2)17(13)20(29)30)10-28-19-16(18(21)26-28)12(22)7-8-23-19/h3-12,19,24,36H,13H2,1-2H3,(H2,28,29);3-12,18,24,36H,13H2,1-2H3,(H2,28,29);3-4,6,8-10,12,32H,11,13H2,1-2H3,(H2,24,25);3-9H,10H2,1-2H3,(H2,22,23).

What are the key properties of 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 1949.83 g/mol, XLogP of 9.45, 14 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 158586053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).