N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine

C28H25N7 — CID 145245443

About N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine

N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (PubChem CID 145245443) has the molecular formula C28H25N7 and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
• PubChem CID: 145245443
• Molecular Formula: C28H25N7
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.22
• IUPAC Name: N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
• SMILES: CCCNCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H25N7/c1-2-8-30-14-18-11-20(16-31-15-18)21-12-24-27(34-35-28(24)32-17-21)26-13-23-22(4-3-5-25(23)33-26)19-6-9-29-10-7-19/h3-7,9-13,15-17,30,33H,2,8,14H2,1H3,(H,32,34,35)
• InChIKey: AMUKWHHMWNKGOV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

The IUPAC name of N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (CID 145245443) is N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine.

What is the SMILES notation for N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

The canonical SMILES for N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

The InChIKey is AMUKWHHMWNKGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7/c1-2-8-30-14-18-11-20(16-31-15-18)21-12-24-27(34-35-28(24)32-17-21)26-13-23-22(4-3-5-25(23)33-26)19-6-9-29-10-7-19/h3-7,9-13,15-17,30,33H,2,8,14H2,1H3,(H,32,34,35).

What are the key properties of N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 459.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 145245443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).