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

C94H90FN35O6 — CID 161491265

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

5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one (PubChem CID 161491265) has the molecular formula C94H90FN35O6 and a molecular weight of 1824.99 g/mol. Its IUPAC name is 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
• PubChem CID: 161491265
• Molecular Formula: C94H90FN35O6
• Molecular Weight: 1824.99 g/mol
• Exact Mass: 1823.78
• IUPAC Name: 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ccnc32)nc2cnn(C)c2c1=O.[H]/N=C(\C)c1nc(Cn2cnc3c(N)ncnc32)n(-c2ccccc2C)c(=O)c1NC.[H]/N=C(\C)c1nc(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)n(-c2ccccc2C)c(=O)c1NC.[H]/N=C(\C)c1nc(Cn2nc(C#CCO)c3c(N)ncnc32)n(-c2ccccc2C)c(=O)c1NC
• InChI: InChI=1S/C26H24FN9O2.C25H22N8O.C23H23N9O2.C20H21N9O/c1-13-6-4-5-7-17(13)36-19(33-21(14(2)28)23(30-3)26(36)38)11-35-25-20(24(29)31-12-32-25)22(34-35)15-8-9-16(27)18(37)10-15;1-15-5-3-4-6-20(15)33-21(29-19-13-28-31(2)23(19)25(33)34)14-32-24-22(17(26)11-12-27-24)18(30-32)10-9-16-7-8-16;1-13-7-4-5-9-16(13)32-17(29-19(14(2)24)20(26-3)23(32)34)11-31-22-18(21(25)27-12-28-22)15(30-31)8-6-10-33;1-11-6-4-5-7-13(11)29-14(27-15(12(2)21)16(23-3)20(29)30)8-28-10-26-17-18(22)24-9-25-19(17)28/h4-10,12,28,30,37H,11H2,1-3H3,(H2,29,31,32);3-6,11-13,16H,7-8,14H2,1-2H3,(H2,26,27);4-5,7,9,12,24,26,33H,10-11H2,1-3H3,(H2,25,27,28);4-7,9-10,21,23H,8H2,1-3H3,(H2,22,24,25)/b28-14+;;24-14+;21-12+
• InChIKey: WFQHBTJVMMMPOP-KYTAFMTJSA-N
• XLogP: 8.64
• TPSA: 571.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.99
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one?

The IUPAC name of 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one (CID 161491265) is 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one.

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

The canonical SMILES for 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ccnc32)nc2cnn(C)c2c1=O.[H]/N=C(\C)c1nc(Cn2cnc3c(N)ncnc32)n(-c2ccccc2C)c(=O)c1NC.[H]/N=C(\C)c1nc(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)n(-c2ccccc2C)c(=O)c1NC.[H]/N=C(\C)c1nc(Cn2nc(C#CCO)c3c(N)ncnc32)n(-c2ccccc2C)c(=O)c1NC.

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

The InChIKey is WFQHBTJVMMMPOP-KYTAFMTJSA-N. The full InChI is InChI=1S/C26H24FN9O2.C25H22N8O.C23H23N9O2.C20H21N9O/c1-13-6-4-5-7-17(13)36-19(33-21(14(2)28)23(30-3)26(36)38)11-35-25-20(24(29)31-12-32-25)22(34-35)15-8-9-16(27)18(37)10-15;1-15-5-3-4-6-20(15)33-21(29-19-13-28-31(2)23(19)25(33)34)14-32-24-22(17(26)11-12-27-24)18(30-32)10-9-16-7-8-16;1-13-7-4-5-9-16(13)32-17(29-19(14(2)24)20(26-3)23(32)34)11-31-22-18(21(25)27-12-28-22)15(30-31)8-6-10-33;1-11-6-4-5-7-13(11)29-14(27-15(12(2)21)16(23-3)20(29)30)8-28-10-26-17-18(22)24-9-25-19(17)28/h4-10,12,28,30,37H,11H2,1-3H3,(H2,29,31,32);3-6,11-13,16H,7-8,14H2,1-2H3,(H2,26,27);4-5,7,9,12,24,26,33H,10-11H2,1-3H3,(H2,25,27,28);4-7,9-10,21,23H,8H2,1-3H3,(H2,22,24,25)/b28-14+;;24-14+;21-12+.

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

5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one has a molecular weight of 1824.99 g/mol, XLogP of 8.64, 19 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one is sourced from PubChem (CID 161491265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).