2-[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]-2-methylpropanoic acid

C24H28FN9O4 — CID 146468746

About 2-[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]-2-methylpropanoic acid

2-[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]-2-methylpropanoic acid (PubChem CID 146468746) has the molecular formula C24H28FN9O4 and a molecular weight of 525.55 g/mol. Its IUPAC name is 2-[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]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[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]-2-methylpropanoic acid
• PubChem CID: 146468746
• Molecular Formula: C24H28FN9O4
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-[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]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1)C(=O)O
• InChI: InChI=1S/C24H28FN9O4/c1-24(2,20(35)36)38-15-5-6-17(16(25)14-15)33-11-9-32(10-12-33)8-7-27-22-29-21(26)34-23(30-22)28-19(31-34)18-4-3-13-37-18/h3-6,13-14H,7-12H2,1-2H3,(H,35,36)(H3,26,27,28,29,30,31)
• InChIKey: GPDIUDXTUWEZLO-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 160.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• 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'}

Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-methylpropanoic acid?

The IUPAC name of 2-[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]-2-methylpropanoic acid (CID 146468746) is 2-[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]-2-methylpropanoic acid.

What is the SMILES notation for 2-[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]-2-methylpropanoic acid?

The canonical SMILES for 2-[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]-2-methylpropanoic acid is CC(C)(Oc1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1)C(=O)O.

What is the InChIKey of 2-[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]-2-methylpropanoic acid?

The InChIKey is GPDIUDXTUWEZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O4/c1-24(2,20(35)36)38-15-5-6-17(16(25)14-15)33-11-9-32(10-12-33)8-7-27-22-29-21(26)34-23(30-22)28-19(31-34)18-4-3-13-37-18/h3-6,13-14H,7-12H2,1-2H3,(H,35,36)(H3,26,27,28,29,30,31).

What are the key properties of 2-[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]-2-methylpropanoic acid?

2-[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]-2-methylpropanoic acid has a molecular weight of 525.55 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-2-methylpropanoic acid is sourced from PubChem (CID 146468746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).