6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine

C27H28N6OS — CID 139422109

About 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine

6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine (PubChem CID 139422109) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 139422109
• Molecular Formula: C27H28N6OS
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.20
• IUPAC Name: 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(SOCCn2ccc3ccc(N4CCN(c5cccc6nccn56)CC4)nc32)cc1
• InChI: InChI=1S/C27H28N6OS/c1-21-5-8-23(9-6-21)35-34-20-19-32-13-11-22-7-10-25(29-27(22)32)30-15-17-31(18-16-30)26-4-2-3-24-28-12-14-33(24)26/h2-14H,15-20H2,1H3
• InChIKey: MFUVZXJZJBLQBD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 50.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine (CID 139422109) is 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine is Cc1ccc(SOCCn2ccc3ccc(N4CCN(c5cccc6nccn56)CC4)nc32)cc1.

What is the InChIKey of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine?

The InChIKey is MFUVZXJZJBLQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-21-5-8-23(9-6-21)35-34-20-19-32-13-11-22-7-10-25(29-27(22)32)30-15-17-31(18-16-30)26-4-2-3-24-28-12-14-33(24)26/h2-14H,15-20H2,1H3.

What are the key properties of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine?

6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine has a molecular weight of 484.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(4-methylphenyl)sulfanyloxyethyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 139422109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).