6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine

C26H28BrFN8 — CID 25152771

About 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine

6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine (PubChem CID 25152771) has the molecular formula C26H28BrFN8 and a molecular weight of 551.47 g/mol. Its IUPAC name is 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine
• PubChem CID: 25152771
• Molecular Formula: C26H28BrFN8
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.16
• IUPAC Name: 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine
• SMILES: Fc1cncc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)c1
• InChI: InChI=1S/C26H28BrFN8/c27-22-16-31-26-23(24(22)36-11-9-34(10-12-36)17-18-13-20(28)15-30-14-18)32-25(33-26)19-1-3-21(4-2-19)35-7-5-29-6-8-35/h1-4,13-16,29H,5-12,17H2,(H,31,32,33)
• InChIKey: BKJBTBZGDDSSKR-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine (CID 25152771) is 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine is Fc1cncc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)c1.

What is the InChIKey of 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine?

The InChIKey is BKJBTBZGDDSSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN8/c27-22-16-31-26-23(24(22)36-11-9-34(10-12-36)17-18-13-20(28)15-30-14-18)32-25(33-26)19-1-3-21(4-2-19)35-7-5-29-6-8-35/h1-4,13-16,29H,5-12,17H2,(H,31,32,33).

What are the key properties of 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine?

6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 551.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 25152771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).