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

C25H30FN9O4 — CID 146468743

About 2-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 146468743) has the molecular formula C25H30FN9O4 and a molecular weight of 539.57 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]-methylamino]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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
• PubChem CID: 146468743
• Molecular Formula: C25H30FN9O4
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.24
• 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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
• SMILES: CN(CCN1CCN(c2ccc(OC(C)(C)C(=O)O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
• InChI: InChI=1S/C25H30FN9O4/c1-25(2,21(36)37)39-16-6-7-18(17(26)15-16)34-12-10-33(11-13-34)9-8-32(3)23-29-22(27)35-24(30-23)28-20(31-35)19-5-4-14-38-19/h4-7,14-15H,8-13H2,1-3H3,(H,36,37)(H2,27,28,29,30,31)
• InChIKey: IVBFABJNEREUKL-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 151.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.00
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'}

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]-methylamino]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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid (CID 146468743) is 2-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]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]-methylamino]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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid is CN(CCN1CCN(c2ccc(OC(C)(C)C(=O)O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1.

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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid?

The InChIKey is IVBFABJNEREUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN9O4/c1-25(2,21(36)37)39-16-6-7-18(17(26)15-16)34-12-10-33(11-13-34)9-8-32(3)23-29-22(27)35-24(30-23)28-20(31-35)19-5-4-14-38-19/h4-7,14-15H,8-13H2,1-3H3,(H,36,37)(H2,27,28,29,30,31).

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]-methylamino]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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 539.57 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 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]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146468743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).