About 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 118714690) has the molecular formula C25H20FN7O2
and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile |
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| PubChem CID | 118714690 |
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| Molecular Formula | C25H20FN7O2 |
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| Molecular Weight | 469.48 g/mol |
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| Exact Mass | 469.17 |
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| IUPAC Name | 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile |
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| SMILES | N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccnc(F)c5)cn4)CCO3)n2)c1 |
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| InChI | InChI=1S/C25H20FN7O2/c26-23-11-18(6-7-28-23)20-13-29-25(30-14-20)32-8-9-35-21(15-32)16-33-24(34)5-4-22(31-33)19-3-1-2-17(10-19)12-27/h1-7,10-11,13-14,21H,8-9,15-16H2/t21-/m0/s1 |
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| InChIKey | CKXHXCMXDCBHLW-NRFANRHFSA-N |
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| XLogP | 2.68 |
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| TPSA | 109.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 469.48 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 118714690) is 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccnc(F)c5)cn4)CCO3)n2)c1.
What is the InChIKey of 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is CKXHXCMXDCBHLW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20FN7O2/c26-23-11-18(6-7-28-23)20-13-29-25(30-14-20)32-8-9-35-21(15-32)16-33-24(34)5-4-22(31-33)19-3-1-2-17(10-19)12-27/h1-7,10-11,13-14,21H,8-9,15-16H2/t21-/m0/s1.
What are the key properties of 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 469.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S)-4-[5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 118714690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).