About [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
[3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819743) has the molecular formula C24H28FN5O4
and a molecular weight of 469.52 g/mol. Its IUPAC name is [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.
Molecular Properties
| Compound Name | [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate |
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| PubChem CID | 134819743 |
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| Molecular Formula | C24H28FN5O4 |
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| Molecular Weight | 469.52 g/mol |
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| Exact Mass | 469.21 |
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| IUPAC Name | [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate |
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| SMILES | [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)C4CC4)CC3)nc2)c1F |
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| InChI | InChI=1S/C24H28FN5O4/c25-22-17(14-33-21(31)10-20(26)27)2-1-3-19(22)18-11-28-24(29-12-18)34-13-15-6-8-30(9-7-15)23(32)16-4-5-16/h1-3,11-12,15-16H,4-10,13-14H2,(H3,26,27) |
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| InChIKey | VMEGJOLGMHSJGI-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 131.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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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 | 469.52 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (CID 134819743) is [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)C4CC4)CC3)nc2)c1F.
What is the InChIKey of [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is VMEGJOLGMHSJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4/c25-22-17(14-33-21(31)10-20(26)27)2-1-3-19(22)18-11-28-24(29-12-18)34-13-15-6-8-30(9-7-15)23(32)16-4-5-16/h1-3,11-12,15-16H,4-10,13-14H2,(H3,26,27).
What are the key properties of [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
[3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 469.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).