8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C24H32N8O5S — CID 135788370

About 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135788370) has the molecular formula C24H32N8O5S and a molecular weight of 544.64 g/mol. Its IUPAC name is 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

• Compound Name: 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
• PubChem CID: 135788370
• Molecular Formula: C24H32N8O5S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.22
• IUPAC Name: 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
• SMILES: CCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c([nH]1)c1nncn1c(=O)n2CC
• InChI: InChI=1S/C24H32N8O5S/c1-3-5-14-37-19-7-6-17(38(35,36)30-10-8-29(9-11-30)12-13-33)15-18(19)21-26-20-22(27-21)31(4-2)24(34)32-16-25-28-23(20)32/h6-7,15-16,33H,3-5,8-14H2,1-2H3,(H,26,27)
• InChIKey: BLAZZSUESKDBIZ-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 150.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The IUPAC name of 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135788370) is 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

What is the SMILES notation for 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The canonical SMILES for 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c([nH]1)c1nncn1c(=O)n2CC.

What is the InChIKey of 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The InChIKey is BLAZZSUESKDBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O5S/c1-3-5-14-37-19-7-6-17(38(35,36)30-10-8-29(9-11-30)12-13-33)15-18(19)21-26-20-22(27-21)31(4-2)24(34)32-16-25-28-23(20)32/h6-7,15-16,33H,3-5,8-14H2,1-2H3,(H,26,27).

What are the key properties of 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 544.64 g/mol, XLogP of 0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135788370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).