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

C26H31FN8O4 — CID 146467987

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

2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 146467987) has the molecular formula C26H31FN8O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
• PubChem CID: 146467987
• Molecular Formula: C26H31FN8O4
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-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)cc2n1
• InChI: InChI=1S/C26H31FN8O4/c1-26(2,23(36)37)39-17-6-7-20(18(27)15-17)34-12-10-33(11-13-34)9-8-32(3)25-29-22-16-19(21-5-4-14-38-21)31-35(22)24(28)30-25/h4-7,14-16H,8-13H2,1-3H3,(H,36,37)(H2,28,29,30)
• InChIKey: WYTKXMMHXOKNLD-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid (CID 146467987) is 2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-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)cc2n1.

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

The InChIKey is WYTKXMMHXOKNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O4/c1-26(2,23(36)37)39-17-6-7-20(18(27)15-17)34-12-10-33(11-13-34)9-8-32(3)25-29-22-16-19(21-5-4-14-38-21)31-35(22)24(28)30-25/h4-7,14-16H,8-13H2,1-3H3,(H,36,37)(H2,28,29,30).

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

2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 538.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146467987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).