About [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819757) has the molecular formula C22H28FN7O3
and a molecular weight of 457.51 g/mol. Its IUPAC name is [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
Molecular Properties
| Compound Name | [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate |
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| PubChem CID | 134819757 |
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| Molecular Formula | C22H28FN7O3 |
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| Molecular Weight | 457.51 g/mol |
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| Exact Mass | 457.22 |
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| IUPAC Name | [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate |
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| SMILES | [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(N4CC(OC)C4)nc3)CC2)c1F |
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| InChI | InChI=1S/C22H28FN7O3/c1-32-17-12-30(13-17)22-26-10-16(11-27-22)28-5-7-29(8-6-28)18-4-2-3-15(21(18)23)14-33-20(31)9-19(24)25/h2-4,10-11,17H,5-9,12-14H2,1H3,(H3,24,25) |
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| InChIKey | XETTUYCLEODBPX-UHFFFAOYSA-N |
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| XLogP | 1.15 |
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| TPSA | 120.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 457.51 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 134819757) is [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(N4CC(OC)C4)nc3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is XETTUYCLEODBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O3/c1-32-17-12-30(13-17)22-26-10-16(11-27-22)28-5-7-29(8-6-28)18-4-2-3-15(21(18)23)14-33-20(31)9-19(24)25/h2-4,10-11,17H,5-9,12-14H2,1H3,(H3,24,25).
What are the key properties of [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 457.51 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).