About hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate
hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate (PubChem CID 175497402) has the molecular formula C28H36FN7O4
and a molecular weight of 553.64 g/mol. Its IUPAC name is hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate.
Molecular Properties
| Compound Name | hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate |
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| PubChem CID | 175497402 |
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| Molecular Formula | C28H36FN7O4 |
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| Molecular Weight | 553.64 g/mol |
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| Exact Mass | 553.28 |
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| IUPAC Name | hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate |
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| SMILES | CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(F)ccc1C(=O)OCCCCCC)c(=O)n2C |
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| InChI | InChI=1S/C28H36FN7O4/c1-4-6-8-9-16-40-26(38)20-12-13-22(29)31-21(20)18-36-25(37)23-24(33(3)28(36)39)32-27(35(23)15-7-5-2)34-14-10-11-19(30)17-34/h12-13,19H,4,6,8-11,14-18,30H2,1-3H3 |
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| InChIKey | MISJLZWLYMQMTN-UHFFFAOYSA-N |
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| XLogP | 2.17 |
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| TPSA | 130.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.64 |
| LogP ≤ 5 | 2.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?
The IUPAC name of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate (CID 175497402) is hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate.
What is the SMILES notation for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?
The canonical SMILES for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(F)ccc1C(=O)OCCCCCC)c(=O)n2C.
What is the InChIKey of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?
The InChIKey is MISJLZWLYMQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4/c1-4-6-8-9-16-40-26(38)20-12-13-22(29)31-21(20)18-36-25(37)23-24(33(3)28(36)39)32-27(35(23)15-7-5-2)34-14-10-11-19(30)17-34/h12-13,19H,4,6,8-11,14-18,30H2,1-3H3.
What are the key properties of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?
hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 175497402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).