4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid

C24H28FN9O4 — CID 146468404

About 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid

4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid (PubChem CID 146468404) has the molecular formula C24H28FN9O4 and a molecular weight of 525.55 g/mol. Its IUPAC name is 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
• PubChem CID: 146468404
• Molecular Formula: C24H28FN9O4
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.22
• IUPAC Name: 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
• SMILES: Nc1nc(NCCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C24H28FN9O4/c25-17-15-16(37-13-2-4-20(35)36)5-6-18(17)33-11-9-32(10-12-33)8-7-27-23-29-22(26)34-24(30-23)28-21(31-34)19-3-1-14-38-19/h1,3,5-6,14-15H,2,4,7-13H2,(H,35,36)(H3,26,27,28,29,30,31)
• InChIKey: QICPLNFGZJWFOU-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 160.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
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-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

The IUPAC name of 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid (CID 146468404) is 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

The canonical SMILES for 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid is Nc1nc(NCCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

The InChIKey is QICPLNFGZJWFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O4/c25-17-15-16(37-13-2-4-20(35)36)5-6-18(17)33-11-9-32(10-12-33)8-7-27-23-29-22(26)34-24(30-23)28-21(31-34)19-3-1-14-38-19/h1,3,5-6,14-15H,2,4,7-13H2,(H,35,36)(H3,26,27,28,29,30,31).

What are the key properties of 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid has a molecular weight of 525.55 g/mol, XLogP of 1.98, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid is sourced from PubChem (CID 146468404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).