About 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one
6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one (PubChem CID 70822709) has the molecular formula C31H40FN5O2
and a molecular weight of 533.69 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one.
Molecular Properties
| Compound Name | 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one |
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| PubChem CID | 70822709 |
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| Molecular Formula | C31H40FN5O2 |
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| Molecular Weight | 533.69 g/mol |
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| Exact Mass | 533.32 |
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| IUPAC Name | 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one |
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| SMILES | CCCCCCCC1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C1 |
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| InChI | InChI=1S/C31H40FN5O2/c1-3-4-5-6-7-8-23-14-16-36(21-23)25-11-9-24(10-12-25)29-22-37(17-18-39-29)31-34-28(19-30(38)35(31)2)26-13-15-33-20-27(26)32/h9-13,15,19-20,23,29H,3-8,14,16-18,21-22H2,1-2H3/t23?,29-/m1/s1 |
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| InChIKey | IXRJSGWQFFJYNI-GJQLDDCUSA-N |
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| XLogP | 5.75 |
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| TPSA | 63.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.69 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one (CID 70822709) is 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one is CCCCCCCC1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C1.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?
The InChIKey is IXRJSGWQFFJYNI-GJQLDDCUSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-3-4-5-6-7-8-23-14-16-36(21-23)25-11-9-24(10-12-25)29-22-37(17-18-39-29)31-34-28(19-30(38)35(31)2)26-13-15-33-20-27(26)32/h9-13,15,19-20,23,29H,3-8,14,16-18,21-22H2,1-2H3/t23?,29-/m1/s1.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one has a molecular weight of 533.69 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 70822709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).