3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol

C68H65F2N27O5 — CID 158524605

About 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol

3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol (PubChem CID 158524605) has the molecular formula C68H65F2N27O5 and a molecular weight of 1378.45 g/mol. Its IUPAC name is 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol.

Molecular Properties

• Compound Name: 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol
• PubChem CID: 158524605
• Molecular Formula: C68H65F2N27O5
• Molecular Weight: 1378.45 g/mol
• Exact Mass: 1377.56
• IUPAC Name: 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol
• SMILES: CC(C)n1nc(-c2cc3c(F)c(O)ccc3[nH]2)c2c(N)ncnc21.CC(C)n1nc(-c2cc3cc(O)c(F)cc3[nH]2)c2c(N)ncnc21.CNC(=O)CCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.Cc1nccn1CCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
• InChI: InChI=1S/C19H18N8O.C17H17N7O2.2C16H15FN6O/c1-11-21-4-5-26(11)6-7-27-19-16(18(20)22-10-23-19)17(25-27)15-9-12-8-13(28)2-3-14(12)24-15;1-19-13(26)4-5-24-17-14(16(18)20-8-21-17)15(23-24)12-7-9-6-10(25)2-3-11(9)22-12;1-7(2)23-16-13(15(18)19-6-20-16)14(22-23)11-3-8-4-12(24)9(17)5-10(8)21-11;1-7(2)23-16-12(15(18)19-6-20-16)14(22-23)10-5-8-9(21-10)3-4-11(24)13(8)17/h2-5,8-10,24,28H,6-7H2,1H3,(H2,20,22,23);2-3,6-8,22,25H,4-5H2,1H3,(H,19,26)(H2,18,20,21);2*3-7,21,24H,1-2H3,(H2,18,19,20)
• InChIKey: HMQGLDFVOWTVTB-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 469.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.45
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol?

The IUPAC name of 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol (CID 158524605) is 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol.

What is the SMILES notation for 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol?

The canonical SMILES for 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol is CC(C)n1nc(-c2cc3c(F)c(O)ccc3[nH]2)c2c(N)ncnc21.CC(C)n1nc(-c2cc3cc(O)c(F)cc3[nH]2)c2c(N)ncnc21.CNC(=O)CCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.Cc1nccn1CCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol?

The InChIKey is HMQGLDFVOWTVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O.C17H17N7O2.2C16H15FN6O/c1-11-21-4-5-26(11)6-7-27-19-16(18(20)22-10-23-19)17(25-27)15-9-12-8-13(28)2-3-14(12)24-15;1-19-13(26)4-5-24-17-14(16(18)20-8-21-17)15(23-24)12-7-9-6-10(25)2-3-11(9)22-12;1-7(2)23-16-13(15(18)19-6-20-16)14(22-23)11-3-8-4-12(24)9(17)5-10(8)21-11;1-7(2)23-16-12(15(18)19-6-20-16)14(22-23)10-5-8-9(21-10)3-4-11(24)13(8)17/h2-5,8-10,24,28H,6-7H2,1H3,(H2,20,22,23);2-3,6-8,22,25H,4-5H2,1H3,(H,19,26)(H2,18,20,21);2*3-7,21,24H,1-2H3,(H2,18,19,20).

What are the key properties of 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol?

3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol has a molecular weight of 1378.45 g/mol, XLogP of 9.83, 12 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol is sourced from PubChem (CID 158524605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).