7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine

C23H29FN6O2 — CID 157021975

About 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine

7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 157021975) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 157021975
• Molecular Formula: C23H29FN6O2
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.23
• IUPAC Name: 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CCCCOc1nc(N)c2ncc(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5)cc3F)n2n1
• InChI: InChI=1S/C23H29FN6O2/c1-2-3-8-31-23-28-21(25)22-26-13-17(30(22)29-23)9-14-4-7-18(12-20(14)24)32-19-10-15-5-6-16(11-19)27-15/h4,7,12-13,15-16,19,27H,2-3,5-6,8-11H2,1H3,(H2,25,28,29)/t15-,16+,19?
• InChIKey: ZABCICKFRVCMJF-MCPYQZEQSA-N
• XLogP: 3.28
• TPSA: 99.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine (CID 157021975) is 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine is CCCCOc1nc(N)c2ncc(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5)cc3F)n2n1.

What is the InChIKey of 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is ZABCICKFRVCMJF-MCPYQZEQSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-2-3-8-31-23-28-21(25)22-26-13-17(30(22)29-23)9-14-4-7-18(12-20(14)24)32-19-10-15-5-6-16(11-19)27-15/h4,7,12-13,15-16,19,27H,2-3,5-6,8-11H2,1H3,(H2,25,28,29)/t15-,16+,19?.

What are the key properties of 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine?

7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 440.52 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 157021975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).