About [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
[2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819748) has the molecular formula C22H27F2N7O2
and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
Molecular Properties
| Compound Name | [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate |
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| PubChem CID | 134819748 |
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| Molecular Formula | C22H27F2N7O2 |
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| Molecular Weight | 459.50 g/mol |
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| Exact Mass | 459.22 |
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| IUPAC Name | [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-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[C@@H](F)C4)nc3)CC2)c1F |
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| InChI | InChI=1S/C22H27F2N7O2/c23-16-4-5-31(13-16)22-27-11-17(12-28-22)29-6-8-30(9-7-29)18-3-1-2-15(21(18)24)14-33-20(32)10-19(25)26/h1-3,11-12,16H,4-10,13-14H2,(H3,25,26)/t16-/m1/s1 |
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| InChIKey | GEDJEVWKEXGKGR-MRXNPFEDSA-N |
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| XLogP | 1.86 |
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| TPSA | 111.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 459.50 |
| LogP ≤ 5 | 1.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 134819748) is [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-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[C@@H](F)C4)nc3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is GEDJEVWKEXGKGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c23-16-4-5-31(13-16)22-27-11-17(12-28-22)29-6-8-30(9-7-29)18-3-1-2-15(21(18)24)14-33-20(32)10-19(25)26/h1-3,11-12,16H,4-10,13-14H2,(H3,25,26)/t16-/m1/s1.
What are the key properties of [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 459.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).