About [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
[5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (PubChem CID 44627481) has the molecular formula C20H28FN4O4P
and a molecular weight of 438.44 g/mol. Its IUPAC name is [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.
Molecular Properties
| Compound Name | [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid |
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| PubChem CID | 44627481 |
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| Molecular Formula | C20H28FN4O4P |
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| Molecular Weight | 438.44 g/mol |
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| Exact Mass | 438.18 |
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| IUPAC Name | [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid |
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| SMILES | CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCN(C)C)c21 |
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| InChI | InChI=1S/C20H28FN4O4P/c1-12(2)11-25-19-13(6-5-9-24(3)4)10-14(21)17(22)18(19)23-20(25)15-7-8-16(29-15)30(26,27)28/h7-8,10,12H,5-6,9,11,22H2,1-4H3,(H2,26,27,28) |
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| InChIKey | YHLNHQYFWQHMDO-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 117.75 Ų |
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| H-Bond Donors | 3 |
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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 | 438.44 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (CID 44627481) is [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCN(C)C)c21.
What is the InChIKey of [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The InChIKey is YHLNHQYFWQHMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN4O4P/c1-12(2)11-25-19-13(6-5-9-24(3)4)10-14(21)17(22)18(19)23-20(25)15-7-8-16(29-15)30(26,27)28/h7-8,10,12H,5-6,9,11,22H2,1-4H3,(H2,26,27,28).
What are the key properties of [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
[5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid has a molecular weight of 438.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-7-[3-(dimethylamino)propyl]-5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 44627481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).