4-[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]-3-fluorophenoxy]butanoic acid

C27H30FN9O5 — CID 146468414

About 4-[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]-3-fluorophenoxy]butanoic acid

4-[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]-3-fluorophenoxy]butanoic acid (PubChem CID 146468414) has the molecular formula C27H30FN9O5 and a molecular weight of 579.59 g/mol. Its IUPAC name is 4-[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]-3-fluorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[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]-3-fluorophenoxy]butanoic acid
• PubChem CID: 146468414
• Molecular Formula: C27H30FN9O5
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.24
• IUPAC Name: 4-[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]-3-fluorophenoxy]butanoic acid
• SMILES: Cn1c(=O)n(CCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C27H30FN9O5/c1-33-22-24(31-26(29)37-25(22)30-23(32-37)20-4-2-15-42-20)36(27(33)40)13-10-34-8-11-35(12-9-34)19-7-6-17(16-18(19)28)41-14-3-5-21(38)39/h2,4,6-7,15-16H,3,5,8-14H2,1H3,(H2,29,31)(H,38,39)
• InChIKey: NYEIDDQPGSZEDG-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 162.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[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]-3-fluorophenoxy]butanoic acid?

The IUPAC name of 4-[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]-3-fluorophenoxy]butanoic acid (CID 146468414) is 4-[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]-3-fluorophenoxy]butanoic acid.

What is the SMILES notation for 4-[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]-3-fluorophenoxy]butanoic acid?

The canonical SMILES for 4-[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]-3-fluorophenoxy]butanoic acid is Cn1c(=O)n(CCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 4-[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]-3-fluorophenoxy]butanoic acid?

The InChIKey is NYEIDDQPGSZEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O5/c1-33-22-24(31-26(29)37-25(22)30-23(32-37)20-4-2-15-42-20)36(27(33)40)13-10-34-8-11-35(12-9-34)19-7-6-17(16-18(19)28)41-14-3-5-21(38)39/h2,4,6-7,15-16H,3,5,8-14H2,1H3,(H2,29,31)(H,38,39).

What are the key properties of 4-[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]-3-fluorophenoxy]butanoic acid?

4-[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]-3-fluorophenoxy]butanoic acid has a molecular weight of 579.59 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-3-fluorophenoxy]butanoic acid is sourced from PubChem (CID 146468414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).