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

C27H31BrN8O2 — CID 71452194

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

1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 71452194) has the molecular formula C27H31BrN8O2 and a molecular weight of 579.50 g/mol. Its IUPAC name is 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 71452194
• Molecular Formula: C27H31BrN8O2
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.18
• IUPAC Name: 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C27H31BrN8O2/c1-18-15-21(32-38-18)17-33-7-9-36(10-8-33)25-23(28)16-29-27-24(25)30-26(31-27)20-3-5-22(6-4-20)35-13-11-34(12-14-35)19(2)37/h3-6,15-16H,7-14,17H2,1-2H3,(H,29,30,31)
• InChIKey: FUFSEIZFPOBWDG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 97.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
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 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone (CID 71452194) is 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1.

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

The InChIKey is FUFSEIZFPOBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN8O2/c1-18-15-21(32-38-18)17-33-7-9-36(10-8-33)25-23(28)16-29-27-24(25)30-26(31-27)20-3-5-22(6-4-20)35-13-11-34(12-14-35)19(2)37/h3-6,15-16H,7-14,17H2,1-2H3,(H,29,30,31).

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

1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 579.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71452194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).