2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C34H45N7O2 — CID 69219199

About 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 69219199) has the molecular formula C34H45N7O2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

• Compound Name: 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• PubChem CID: 69219199
• Molecular Formula: C34H45N7O2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.36
• IUPAC Name: 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• SMILES: Cc1cc(C)cc(NCc2ccc3nc(NC4CCNC(CCN5CCOCC5)C4)n(Cc4nc(C)ccc4O)c3c2)c1
• InChI: InChI=1S/C34H45N7O2/c1-23-16-24(2)18-29(17-23)36-21-26-5-6-30-32(19-26)41(22-31-33(42)7-4-25(3)37-31)34(39-30)38-28-8-10-35-27(20-28)9-11-40-12-14-43-15-13-40/h4-7,16-19,27-28,35-36,42H,8-15,20-22H2,1-3H3,(H,38,39)
• InChIKey: RRVKXVPLZNDUTB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 99.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 69219199) is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

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

The canonical SMILES for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(NCc2ccc3nc(NC4CCNC(CCN5CCOCC5)C4)n(Cc4nc(C)ccc4O)c3c2)c1.

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

The InChIKey is RRVKXVPLZNDUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O2/c1-23-16-24(2)18-29(17-23)36-21-26-5-6-30-32(19-26)41(22-31-33(42)7-4-25(3)37-31)34(39-30)38-28-8-10-35-27(20-28)9-11-40-12-14-43-15-13-40/h4-7,16-19,27-28,35-36,42H,8-15,20-22H2,1-3H3,(H,38,39).

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

2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 583.78 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 69219199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).