2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C29H37N7O4S — CID 135769448

About 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769448) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135769448
• Molecular Formula: C29H37N7O4S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.26
• IUPAC Name: 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccn5)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C29H37N7O4S/c1-4-6-7-8-12-26-31-21(3)27-29(37)32-28(33-36(26)27)23-20-22(13-14-24(23)40-5-2)41(38,39)35-18-16-34(17-19-35)25-11-9-10-15-30-25/h9-11,13-15,20H,4-8,12,16-19H2,1-3H3,(H,32,33,37)
• InChIKey: UMYXAWYZHWEIIT-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 125.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769448) is 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccn5)CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is UMYXAWYZHWEIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4S/c1-4-6-7-8-12-26-31-21(3)27-29(37)32-28(33-36(26)27)23-20-22(13-14-24(23)40-5-2)41(38,39)35-18-16-34(17-19-35)25-11-9-10-15-30-25/h9-11,13-15,20H,4-8,12,16-19H2,1-3H3,(H,32,33,37).

What are the key properties of 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 579.73 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).