About 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine (PubChem CID 138701082) has the molecular formula C26H26BrFN6O2
and a molecular weight of 553.44 g/mol. Its IUPAC name is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine.
Molecular Properties
| Compound Name | 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine |
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| PubChem CID | 138701082 |
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| Molecular Formula | C26H26BrFN6O2 |
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| Molecular Weight | 553.44 g/mol |
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| Exact Mass | 552.13 |
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| IUPAC Name | 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine |
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| SMILES | COc1nc(C)c2nc(-c3cncc(Br)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1 |
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| InChI | InChI=1S/C26H26BrFN6O2/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-9-19(27)12-29-11-18)13-17-3-4-20(10-21(17)28)36-22-14-33-7-5-16(22)6-8-33/h3-4,9-12,16,22H,5-8,13-14H2,1-2H3/t22-/m1/s1 |
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| InChIKey | HUVWPDUPPJTFLR-JOCHJYFZSA-N |
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| XLogP | 4.63 |
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| TPSA | 78.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.44 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine (CID 138701082) is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine.
What is the SMILES notation for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine is COc1nc(C)c2nc(-c3cncc(Br)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1.
What is the InChIKey of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is HUVWPDUPPJTFLR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26BrFN6O2/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-9-19(27)12-29-11-18)13-17-3-4-20(10-21(17)28)36-22-14-33-7-5-16(22)6-8-33/h3-4,9-12,16,22H,5-8,13-14H2,1-2H3/t22-/m1/s1.
What are the key properties of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine?
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine has a molecular weight of 553.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138701082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).