3-[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-fluorophenyl]propanoic acid

C23H26FN9O3 — CID 146468490

About 3-[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-fluorophenyl]propanoic acid

3-[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-fluorophenyl]propanoic acid (PubChem CID 146468490) has the molecular formula C23H26FN9O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-[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-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[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-fluorophenyl]propanoic acid
• PubChem CID: 146468490
• Molecular Formula: C23H26FN9O3
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.21
• IUPAC Name: 3-[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-fluorophenyl]propanoic acid
• SMILES: Nc1nc(NCCN2CCN(c3ccc(CCC(=O)O)cc3F)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C23H26FN9O3/c24-16-14-15(4-6-19(34)35)3-5-17(16)32-11-9-31(10-12-32)8-7-26-22-28-21(25)33-23(29-22)27-20(30-33)18-2-1-13-36-18/h1-3,5,13-14H,4,6-12H2,(H,34,35)(H3,25,26,27,28,29,30)
• InChIKey: HXCUULZSNWWNMG-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 150.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[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-fluorophenyl]propanoic acid?

The IUPAC name of 3-[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-fluorophenyl]propanoic acid (CID 146468490) is 3-[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-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[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-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[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-fluorophenyl]propanoic acid is Nc1nc(NCCN2CCN(c3ccc(CCC(=O)O)cc3F)CC2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 3-[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-fluorophenyl]propanoic acid?

The InChIKey is HXCUULZSNWWNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9O3/c24-16-14-15(4-6-19(34)35)3-5-17(16)32-11-9-31(10-12-32)8-7-26-22-28-21(25)33-23(29-22)27-20(30-33)18-2-1-13-36-18/h1-3,5,13-14H,4,6-12H2,(H,34,35)(H3,25,26,27,28,29,30).

What are the key properties of 3-[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-fluorophenyl]propanoic acid?

3-[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-fluorophenyl]propanoic acid has a molecular weight of 495.52 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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-fluorophenyl]propanoic acid is sourced from PubChem (CID 146468490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).