2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C31H41N7O — CID 24800849

About 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24800849) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

• Compound Name: 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• PubChem CID: 24800849
• Molecular Formula: C31H41N7O
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.34
• IUPAC Name: 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• SMILES: Cc1cc(C)cc(NCc2ccc3nc(NCCCN4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
• InChI: InChI=1S/C31H41N7O/c1-22-16-23(2)18-26(17-22)33-20-25-7-8-27-29(19-25)38(21-28-30(39)9-6-24(3)34-28)31(35-27)32-10-5-11-37-14-12-36(4)13-15-37/h6-9,16-19,33,39H,5,10-15,20-21H2,1-4H3,(H,32,35)
• InChIKey: SGOCXONVOXGMAO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 81.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24800849) is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

What is the SMILES notation for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The canonical SMILES for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(NCc2ccc3nc(NCCCN4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.

What is the InChIKey of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The InChIKey is SGOCXONVOXGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c1-22-16-23(2)18-26(17-22)33-20-25-7-8-27-29(19-25)38(21-28-30(39)9-6-24(3)34-28)31(35-27)32-10-5-11-37-14-12-36(4)13-15-37/h6-9,16-19,33,39H,5,10-15,20-21H2,1-4H3,(H,32,35).

What are the key properties of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 527.72 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24800849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).