N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide

C25H29BrN8O — CID 167147873

About N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide

N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide (PubChem CID 167147873) has the molecular formula C25H29BrN8O and a molecular weight of 537.47 g/mol. Its IUPAC name is N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide
• PubChem CID: 167147873
• Molecular Formula: C25H29BrN8O
• Molecular Weight: 537.47 g/mol
• Exact Mass: 536.16
• IUPAC Name: N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide
• SMILES: Cc1cc(NC(=O)CN2CCNCC2)ccc1-n1c(C)cc(-c2nc3ncc(Br)c(N)c3[nH]2)c1C
• InChI: InChI=1S/C25H29BrN8O/c1-14-10-17(30-21(35)13-33-8-6-28-7-9-33)4-5-20(14)34-15(2)11-18(16(34)3)24-31-23-22(27)19(26)12-29-25(23)32-24/h4-5,10-12,28H,6-9,13H2,1-3H3,(H,30,35)(H3,27,29,31,32)
• InChIKey: NFLWJNQTNDJLAX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 116.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide?

The IUPAC name of N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide (CID 167147873) is N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide.

What is the SMILES notation for N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide?

The canonical SMILES for N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide is Cc1cc(NC(=O)CN2CCNCC2)ccc1-n1c(C)cc(-c2nc3ncc(Br)c(N)c3[nH]2)c1C.

What is the InChIKey of N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide?

The InChIKey is NFLWJNQTNDJLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN8O/c1-14-10-17(30-21(35)13-33-8-6-28-7-9-33)4-5-20(14)34-15(2)11-18(16(34)3)24-31-23-22(27)19(26)12-29-25(23)32-24/h4-5,10-12,28H,6-9,13H2,1-3H3,(H,30,35)(H3,27,29,31,32).

What are the key properties of N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide?

N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide has a molecular weight of 537.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 167147873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).