About 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one (PubChem CID 67123934) has the molecular formula C25H32FN7O3Si
and a molecular weight of 525.66 g/mol. Its IUPAC name is 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one.
Molecular Properties
| Compound Name | 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one |
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| PubChem CID | 67123934 |
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| Molecular Formula | C25H32FN7O3Si |
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| Molecular Weight | 525.66 g/mol |
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| Exact Mass | 525.23 |
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| IUPAC Name | 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one |
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| SMILES | CC(=O)N1CCC[C@@H](n2c(=O)n(COCC[Si](C)(C)C)c3cnc(-c4cnc5ccc(F)cn45)nc32)C1 |
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| InChI | InChI=1S/C25H32FN7O3Si/c1-17(34)30-9-5-6-19(15-30)33-24-21(32(25(33)35)16-36-10-11-37(2,3)4)13-28-23(29-24)20-12-27-22-8-7-18(26)14-31(20)22/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1 |
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| InChIKey | DZRVHXJGUUWJAX-LJQANCHMSA-N |
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| XLogP | 3.54 |
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| TPSA | 99.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.66 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The IUPAC name of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one (CID 67123934) is 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one.
What is the SMILES notation for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The canonical SMILES for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one is CC(=O)N1CCC[C@@H](n2c(=O)n(COCC[Si](C)(C)C)c3cnc(-c4cnc5ccc(F)cn45)nc32)C1.
What is the InChIKey of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The InChIKey is DZRVHXJGUUWJAX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FN7O3Si/c1-17(34)30-9-5-6-19(15-30)33-24-21(32(25(33)35)16-36-10-11-37(2,3)4)13-28-23(29-24)20-12-27-22-8-7-18(26)14-31(20)22/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1.
What are the key properties of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one has a molecular weight of 525.66 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one is sourced from PubChem (CID 67123934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).