4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide

C55H67N13O6 — CID 123491313

About 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide

4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 123491313) has the molecular formula C55H67N13O6 and a molecular weight of 1006.23 g/mol. Its IUPAC name is 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide
• PubChem CID: 123491313
• Molecular Formula: C55H67N13O6
• Molecular Weight: 1006.23 g/mol
• Exact Mass: 1005.53
• IUPAC Name: 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide
• SMILES: CNCC(O)COc1cccc(-c2cc(NCCNC(=O)c3cnccc3CC(C)n3ncc4c(NCc5c(C)cc(C)nc5OC)cc(-c5cccc(OCC(O)CNC)c5)nc43)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C55H67N13O6/c1-33(2)67-52-46(29-62-67)50(23-48(65-52)38-11-9-13-42(21-38)73-31-40(69)25-56-6)59-17-18-60-54(71)45-27-58-16-15-37(45)20-36(5)68-53-47(30-63-68)51(61-28-44-34(3)19-35(4)64-55(44)72-8)24-49(66-53)39-12-10-14-43(22-39)74-32-41(70)26-57-7/h9-16,19,21-24,27,29-30,33,36,40-41,56-57,69-70H,17-18,20,25-26,28,31-32H2,1-8H3,(H,59,65)(H,60,71)(H,61,66)
• InChIKey: WVURHCHXZDMPHF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 232.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.23
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide?

The IUPAC name of 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide (CID 123491313) is 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide is CNCC(O)COc1cccc(-c2cc(NCCNC(=O)c3cnccc3CC(C)n3ncc4c(NCc5c(C)cc(C)nc5OC)cc(-c5cccc(OCC(O)CNC)c5)nc43)c3cnn(C(C)C)c3n2)c1.

What is the InChIKey of 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide?

The InChIKey is WVURHCHXZDMPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N13O6/c1-33(2)67-52-46(29-62-67)50(23-48(65-52)38-11-9-13-42(21-38)73-31-40(69)25-56-6)59-17-18-60-54(71)45-27-58-16-15-37(45)20-36(5)68-53-47(30-63-68)51(61-28-44-34(3)19-35(4)64-55(44)72-8)24-49(66-53)39-12-10-14-43(22-39)74-32-41(70)26-57-7/h9-16,19,21-24,27,29-30,33,36,40-41,56-57,69-70H,17-18,20,25-26,28,31-32H2,1-8H3,(H,59,65)(H,60,71)(H,61,66).

What are the key properties of 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide?

4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 1006.23 g/mol, XLogP of 6.68, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 123491313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).