About 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one (PubChem CID 123169888) has the molecular formula C26H26FN7O2
and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one.
Molecular Properties
| Compound Name | 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one |
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| PubChem CID | 123169888 |
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| Molecular Formula | C26H26FN7O2 |
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| Molecular Weight | 487.54 g/mol |
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| Exact Mass | 487.21 |
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| IUPAC Name | 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one |
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| SMILES | [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc3nn(CCO)cc3c2)cc1F |
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| InChI | InChI=1S/C26H26FN7O2/c1-29-22-6-4-17(14-20(22)27)24-23(16-3-5-21-18(13-16)15-34(31-21)11-12-35)25(36)32(2)26(30-24)33-9-7-19(28)8-10-33/h3-6,13-15,19,35H,7-12,28H2,2H3 |
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| InChIKey | OQQJXPNNYMDXBA-UHFFFAOYSA-N |
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| XLogP | 3.07 |
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| TPSA | 106.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.54 |
| LogP ≤ 5 | 3.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one (CID 123169888) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc3nn(CCO)cc3c2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
The InChIKey is OQQJXPNNYMDXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-29-22-6-4-17(14-20(22)27)24-23(16-3-5-21-18(13-16)15-34(31-21)11-12-35)25(36)32(2)26(30-24)33-9-7-19(28)8-10-33/h3-6,13-15,19,35H,7-12,28H2,2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one has a molecular weight of 487.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123169888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).