About 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one
1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one (PubChem CID 166992097) has the molecular formula C23H26FN5O
and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one.
Molecular Properties
| Compound Name | 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one |
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| PubChem CID | 166992097 |
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| Molecular Formula | C23H26FN5O |
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| Molecular Weight | 407.49 g/mol |
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| Exact Mass | 407.21 |
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| IUPAC Name | 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one |
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| SMILES | [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=C)N1CC(F)CC1C=C |
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| InChI | InChI=1S/C23H26FN5O/c1-5-20-9-19(24)13-29(20)14(2)10-28-22-7-6-17(8-21(22)23(25)15(3)30)18-11-26-16(4)27-12-18/h5-8,11-12,19-20,25,28H,1-2,9-10,13H2,3-4H3/b25-23+ |
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| InChIKey | MUVJDIOQTTTWQG-WJTDDFOZSA-N |
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| XLogP | 3.93 |
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| TPSA | 81.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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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 | 407.49 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one?
The IUPAC name of 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one (CID 166992097) is 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one.
What is the SMILES notation for 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one?
The canonical SMILES for 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one is [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=C)N1CC(F)CC1C=C.
What is the InChIKey of 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one?
The InChIKey is MUVJDIOQTTTWQG-WJTDDFOZSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-5-20-9-19(24)13-29(20)14(2)10-28-22-7-6-17(8-21(22)23(25)15(3)30)18-11-26-16(4)27-12-18/h5-8,11-12,19-20,25,28H,1-2,9-10,13H2,3-4H3/b25-23+.
What are the key properties of 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one?
1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one has a molecular weight of 407.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one is sourced from PubChem (CID 166992097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).