4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid

C26H28FN9O4 — CID 146468445

About 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[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)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid (PubChem CID 146468445) has the molecular formula C26H28FN9O4 and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[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)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
• PubChem CID: 146468445
• Molecular Formula: C26H28FN9O4
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.22
• IUPAC Name: 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
• SMILES: Nc1nc2c(ncn2CCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C26H28FN9O4/c27-18-15-17(39-13-2-4-21(37)38)5-6-19(18)34-10-7-33(8-11-34)9-12-35-16-29-22-24(35)31-26(28)36-25(22)30-23(32-36)20-3-1-14-40-20/h1,3,5-6,14-16H,2,4,7-13H2,(H2,28,31)(H,37,38)
• InChIKey: OTBQOSQSJMVGEX-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 153.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-[1,2,4]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)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid (CID 146468445) is 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[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)-[1,2,4]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)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid is Nc1nc2c(ncn2CCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)c2nc(-c3ccco3)nn12.

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

The InChIKey is OTBQOSQSJMVGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O4/c27-18-15-17(39-13-2-4-21(37)38)5-6-19(18)34-10-7-33(8-11-34)9-12-35-16-29-22-24(35)31-26(28)36-25(22)30-23(32-36)20-3-1-14-40-20/h1,3,5-6,14-16H,2,4,7-13H2,(H2,28,31)(H,37,38).

What are the key properties of 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[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)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid has a molecular weight of 549.57 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid is sourced from PubChem (CID 146468445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).