2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide

C25H35N7O6S — CID 135399813

About 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide

2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide (PubChem CID 135399813) has the molecular formula C25H35N7O6S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide
• PubChem CID: 135399813
• Molecular Formula: C25H35N7O6S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)CC(=O)N(C)CC(=O)N(C)C)ccc3OCC)nn12
• InChI: InChI=1S/C25H35N7O6S/c1-8-10-20-26-16(3)23-25(35)27-24(28-32(20)23)18-13-17(11-12-19(18)38-9-2)39(36,37)31(7)15-22(34)30(6)14-21(33)29(4)5/h11-13H,8-10,14-15H2,1-7H3,(H,27,28,35)
• InChIKey: KMBGDFWPWSDZTL-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 150.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide (CID 135399813) is 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)CC(=O)N(C)CC(=O)N(C)C)ccc3OCC)nn12.

What is the InChIKey of 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide?

The InChIKey is KMBGDFWPWSDZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O6S/c1-8-10-20-26-16(3)23-25(35)27-24(28-32(20)23)18-13-17(11-12-19(18)38-9-2)39(36,37)31(7)15-22(34)30(6)14-21(33)29(4)5/h11-13H,8-10,14-15H2,1-7H3,(H,27,28,35).

What are the key properties of 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide?

2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide has a molecular weight of 561.67 g/mol, XLogP of 0.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonyl-methylamino]acetyl]-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 135399813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).