N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide

C30H42N8O3 — CID 85471769

About N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide

N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide (PubChem CID 85471769) has the molecular formula C30H42N8O3 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 85471769
• Molecular Formula: C30H42N8O3
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.34
• IUPAC Name: N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide
• SMILES: CNCC(O)COc1cccc(-c2cc(NCCCCCCNC(=O)c3ccn(C)n3)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C30H42N8O3/c1-21(2)38-29-25(19-34-38)28(32-13-7-5-6-8-14-33-30(40)26-12-15-37(4)36-26)17-27(35-29)22-10-9-11-24(16-22)41-20-23(39)18-31-3/h9-12,15-17,19,21,23,31,39H,5-8,13-14,18,20H2,1-4H3,(H,32,35)(H,33,40)
• InChIKey: YTYFHSAMXJEIKL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 131.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide (CID 85471769) is N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide is CNCC(O)COc1cccc(-c2cc(NCCCCCCNC(=O)c3ccn(C)n3)c3cnn(C(C)C)c3n2)c1.

What is the InChIKey of N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide?

The InChIKey is YTYFHSAMXJEIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O3/c1-21(2)38-29-25(19-34-38)28(32-13-7-5-6-8-14-33-30(40)26-12-15-37(4)36-26)17-27(35-29)22-10-9-11-24(16-22)41-20-23(39)18-31-3/h9-12,15-17,19,21,23,31,39H,5-8,13-14,18,20H2,1-4H3,(H,32,35)(H,33,40).

What are the key properties of N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide?

N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 3.77, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]hexyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 85471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).