4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine

C46H61N13O6S — CID 130279315

About 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine

4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine (PubChem CID 130279315) has the molecular formula C46H61N13O6S and a molecular weight of 924.15 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine
• PubChem CID: 130279315
• Molecular Formula: C46H61N13O6S
• Molecular Weight: 924.15 g/mol
• Exact Mass: 923.46
• IUPAC Name: 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine
• SMILES: CNCC(O)COc1cccc(-c2cc(NS(=O)(=O)N(C)CCC(C)n3ncc4c(NCc5cnn(C)c5C)cc(-c5cccc(OCC(O)CNC)c5)nc43)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C46H61N13O6S/c1-29(2)58-45-40(26-51-58)44(20-42(53-45)33-12-10-14-38(18-33)65-28-36(61)24-48-6)55-66(62,63)56(7)16-15-30(3)59-46-39(25-52-59)43(49-21-34-22-50-57(8)31(34)4)19-41(54-46)32-11-9-13-37(17-32)64-27-35(60)23-47-5/h9-14,17-20,22,25-26,29-30,35-36,47-48,60-61H,15-16,21,23-24,27-28H2,1-8H3,(H,49,54)(H,53,55)
• InChIKey: MKTOSNLNIOYKKF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 223.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.15
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine?

The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine (CID 130279315) is 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine?

The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine is CNCC(O)COc1cccc(-c2cc(NS(=O)(=O)N(C)CCC(C)n3ncc4c(NCc5cnn(C)c5C)cc(-c5cccc(OCC(O)CNC)c5)nc43)c3cnn(C(C)C)c3n2)c1.

What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine?

The InChIKey is MKTOSNLNIOYKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N13O6S/c1-29(2)58-45-40(26-51-58)44(20-42(53-45)33-12-10-14-38(18-33)65-28-36(61)24-48-6)55-66(62,63)56(7)16-15-30(3)59-46-39(25-52-59)43(49-21-34-22-50-57(8)31(34)4)19-41(54-46)32-11-9-13-37(17-32)64-27-35(60)23-47-5/h9-14,17-20,22,25-26,29-30,35-36,47-48,60-61H,15-16,21,23-24,27-28H2,1-8H3,(H,49,54)(H,53,55).

What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine?

4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine has a molecular weight of 924.15 g/mol, XLogP of 4.90, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 130279315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).