2-[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]ethyl-methylamino]acetamide

C25H32FN11O3 — CID 146467243

About 2-[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]ethyl-methylamino]acetamide

2-[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]ethyl-methylamino]acetamide (PubChem CID 146467243) has the molecular formula C25H32FN11O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-[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]ethyl-methylamino]acetamide.

Molecular Properties

• Compound Name: 2-[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]ethyl-methylamino]acetamide
• PubChem CID: 146467243
• Molecular Formula: C25H32FN11O3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[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]ethyl-methylamino]acetamide
• SMILES: CN(CCOc1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1)CC(N)=O
• InChI: InChI=1S/C25H32FN11O3/c1-34(16-21(27)38)12-14-39-17-4-5-19(18(26)15-17)36-10-8-35(9-11-36)7-6-29-24-31-23(28)37-25(32-24)30-22(33-37)20-3-2-13-40-20/h2-5,13,15H,6-12,14,16H2,1H3,(H2,27,38)(H3,28,29,30,31,32,33)
• InChIKey: QUIHKRABBUKFFG-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 169.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[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]ethyl-methylamino]acetamide?

The IUPAC name of 2-[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]ethyl-methylamino]acetamide (CID 146467243) is 2-[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]ethyl-methylamino]acetamide.

What is the SMILES notation for 2-[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]ethyl-methylamino]acetamide?

The canonical SMILES for 2-[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]ethyl-methylamino]acetamide is CN(CCOc1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1)CC(N)=O.

What is the InChIKey of 2-[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]ethyl-methylamino]acetamide?

The InChIKey is QUIHKRABBUKFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN11O3/c1-34(16-21(27)38)12-14-39-17-4-5-19(18(26)15-17)36-10-8-35(9-11-36)7-6-29-24-31-23(28)37-25(32-24)30-22(33-37)20-3-2-13-40-20/h2-5,13,15H,6-12,14,16H2,1H3,(H2,27,38)(H3,28,29,30,31,32,33).

What are the key properties of 2-[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]ethyl-methylamino]acetamide?

2-[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]ethyl-methylamino]acetamide has a molecular weight of 553.60 g/mol, XLogP of 0.53, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]ethyl-methylamino]acetamide is sourced from PubChem (CID 146467243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).