2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C30H38N6O3 — CID 24799468

About 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24799468) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

• Compound Name: 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• PubChem CID: 24799468
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• SMILES: Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CNc4ccccc4CCO)cc32)n1
• InChI: InChI=1S/C30H38N6O3/c1-22-7-10-29(38)27(33-22)21-36-28-19-23(20-32-25-6-3-2-5-24(25)11-16-37)8-9-26(28)34-30(36)31-12-4-13-35-14-17-39-18-15-35/h2-3,5-10,19,32,37-38H,4,11-18,20-21H2,1H3,(H,31,34)
• InChIKey: JZQHQULPJVTTRC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 107.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The IUPAC name of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24799468) is 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

What is the SMILES notation for 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The canonical SMILES for 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CNc4ccccc4CCO)cc32)n1.

What is the InChIKey of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The InChIKey is JZQHQULPJVTTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-22-7-10-29(38)27(33-22)21-36-28-19-23(20-32-25-6-3-2-5-24(25)11-16-37)8-9-26(28)34-30(36)31-12-4-13-35-14-17-39-18-15-35/h2-3,5-10,19,32,37-38H,4,11-18,20-21H2,1H3,(H,31,34).

What are the key properties of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 530.67 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24799468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).