4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide

C23H26N10O4S — CID 146468289

About 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 146468289) has the molecular formula C23H26N10O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide
• PubChem CID: 146468289
• Molecular Formula: C23H26N10O4S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.19
• IUPAC Name: 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide
• SMILES: Cn1c(=O)n(CCN2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C23H26N10O4S/c1-29-18-20(27-22(24)33-21(18)26-19(28-33)17-3-2-14-37-17)32(23(29)34)13-10-30-8-11-31(12-9-30)15-4-6-16(7-5-15)38(25,35)36/h2-7,14H,8-13H2,1H3,(H2,24,27)(H2,25,35,36)
• InChIKey: ZCDKSALWBGDRNS-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 175.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide (CID 146468289) is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide is Cn1c(=O)n(CCN2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide?

The InChIKey is ZCDKSALWBGDRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O4S/c1-29-18-20(27-22(24)33-21(18)26-19(28-33)17-3-2-14-37-17)32(23(29)34)13-10-30-8-11-31(12-9-30)15-4-6-16(7-5-15)38(25,35)36/h2-7,14H,8-13H2,1H3,(H2,24,27)(H2,25,35,36).

What are the key properties of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide?

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 538.59 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 146468289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).