About tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate
tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 138700924) has the molecular formula C31H38FN7O4
and a molecular weight of 591.69 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate |
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| PubChem CID | 138700924 |
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| Molecular Formula | C31H38FN7O4 |
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| Molecular Weight | 591.69 g/mol |
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| Exact Mass | 591.30 |
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| IUPAC Name | tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate |
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| SMILES | CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c2n1 |
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| InChI | InChI=1S/C31H38FN7O4/c1-7-42-29-35-19(2)26-28(37-29)39(27(36-26)21-13-23(32)17-33-15-21)18-22-16-34-24(14-25(22)41-6)12-20-8-10-38(11-9-20)30(40)43-31(3,4)5/h13-17,20H,7-12,18H2,1-6H3 |
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| InChIKey | SJCWJVCIHSGWQM-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 117.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.69 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate (CID 138700924) is tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c2n1.
What is the InChIKey of tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate?
The InChIKey is SJCWJVCIHSGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O4/c1-7-42-29-35-19(2)26-28(37-29)39(27(36-26)21-13-23(32)17-33-15-21)18-22-16-34-24(14-25(22)41-6)12-20-8-10-38(11-9-20)30(40)43-31(3,4)5/h13-17,20H,7-12,18H2,1-6H3.
What are the key properties of tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]-4-methoxy-2-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138700924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).