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

C25H29BrN8O — CID 25153624

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

3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 25153624) has the molecular formula C25H29BrN8O and a molecular weight of 537.47 g/mol. Its IUPAC name is 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
• PubChem CID: 25153624
• Molecular Formula: C25H29BrN8O
• Molecular Weight: 537.47 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
• SMILES: Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)no1
• InChI: InChI=1S/C25H29BrN8O/c1-17-14-19(31-35-17)16-32-10-12-34(13-11-32)23-21(26)15-28-25-22(23)29-24(30-25)18-2-4-20(5-3-18)33-8-6-27-7-9-33/h2-5,14-15,27H,6-13,16H2,1H3,(H,28,29,30)
• InChIKey: GHWIHPCCWVAHLG-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 89.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 25153624) is 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.

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

The canonical SMILES for 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)no1.

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

The InChIKey is GHWIHPCCWVAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN8O/c1-17-14-19(31-35-17)16-32-10-12-34(13-11-32)23-21(26)15-28-25-22(23)29-24(30-25)18-2-4-20(5-3-18)33-8-6-27-7-9-33/h2-5,14-15,27H,6-13,16H2,1H3,(H,28,29,30).

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

3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 537.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 25153624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).