N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine

C27H31N9 — CID 135497822

About N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine

N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (PubChem CID 135497822) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
• PubChem CID: 135497822
• Molecular Formula: C27H31N9
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.27
• IUPAC Name: N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
• SMILES: CCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H31N9/c1-3-6-28-14-18-11-19(16-29-15-18)20-12-22-25(33-34-26(22)30-17-20)27-31-23-5-4-21(13-24(23)32-27)36-9-7-35(2)8-10-36/h4-5,11-13,15-17,28H,3,6-10,14H2,1-2H3,(H,31,32)(H,30,33,34)
• InChIKey: GTUCRTXIDXWWAJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

The IUPAC name of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (CID 135497822) is N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-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-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

The canonical SMILES for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1.

What is the InChIKey of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

The InChIKey is GTUCRTXIDXWWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9/c1-3-6-28-14-18-11-19(16-29-15-18)20-12-22-25(33-34-26(22)30-17-20)27-31-23-5-4-21(13-24(23)32-27)36-9-7-35(2)8-10-36/h4-5,11-13,15-17,28H,3,6-10,14H2,1-2H3,(H,31,32)(H,30,33,34).

What are the key properties of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine?

N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 481.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 135497822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).