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

C27H30BrFN8 — CID 25152568

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

6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 25152568) has the molecular formula C27H30BrFN8 and a molecular weight of 565.50 g/mol. Its IUPAC name is 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-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-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine
• PubChem CID: 25152568
• Molecular Formula: C27H30BrFN8
• Molecular Weight: 565.50 g/mol
• Exact Mass: 564.18
• IUPAC Name: 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine
• SMILES: Fc1cncc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)cc5)[nH]c34)CC2)c1
• InChI: InChI=1S/C27H30BrFN8/c28-23-16-32-27-24(25(23)37-11-9-36(10-12-37)18-20-13-22(29)15-31-14-20)33-26(34-27)21-3-1-19(2-4-21)17-35-7-5-30-6-8-35/h1-4,13-16,30H,5-12,17-18H2,(H,32,33,34)
• InChIKey: CLQSUKPHMOJMHT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ylmethyl)phenyl]-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-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine (CID 25152568) is 6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-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-ylmethyl)phenyl]-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-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine is Fc1cncc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)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-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine?

The InChIKey is CLQSUKPHMOJMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN8/c28-23-16-32-27-24(25(23)37-11-9-36(10-12-37)18-20-13-22(29)15-31-14-20)33-26(34-27)21-3-1-19(2-4-21)17-35-7-5-30-6-8-35/h1-4,13-16,30H,5-12,17-18H2,(H,32,33,34).

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

6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 565.50 g/mol, XLogP of 3.65, 6 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-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 25152568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).