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

C28H35BrN8O2 — CID 71461167

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

3-[[4-[6-bromo-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 71461167) has the molecular formula C28H35BrN8O2 and a molecular weight of 595.55 g/mol. Its IUPAC name is 3-[[4-[6-bromo-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-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-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
• PubChem CID: 71461167
• Molecular Formula: C28H35BrN8O2
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.21
• IUPAC Name: 3-[[4-[6-bromo-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
• SMILES: COCCN1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C28H35BrN8O2/c1-20-17-22(33-39-20)19-35-9-13-37(14-10-35)26-24(29)18-30-28-25(26)31-27(32-28)21-3-5-23(6-4-21)36-11-7-34(8-12-36)15-16-38-2/h3-6,17-18H,7-16,19H2,1-2H3,(H,30,31,32)
• InChIKey: HDSVJYMJPXJMOL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 89.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-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-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 71461167) is 3-[[4-[6-bromo-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-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-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-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-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is COCCN1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1.

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

The InChIKey is HDSVJYMJPXJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN8O2/c1-20-17-22(33-39-20)19-35-9-13-37(14-10-35)26-24(29)18-30-28-25(26)31-27(32-28)21-3-5-23(6-4-21)36-11-7-34(8-12-36)15-16-38-2/h3-6,17-18H,7-16,19H2,1-2H3,(H,30,31,32).

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

3-[[4-[6-bromo-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 595.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-bromo-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 71461167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).