About N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide
N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide (PubChem CID 134536184) has the molecular formula C17H14FIN8
and a molecular weight of 476.26 g/mol. Its IUPAC name is N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide.
Molecular Properties
| Compound Name | N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide |
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| PubChem CID | 134536184 |
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| Molecular Formula | C17H14FIN8 |
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| Molecular Weight | 476.26 g/mol |
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| Exact Mass | 476.04 |
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| IUPAC Name | N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide |
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| SMILES | C/N=C/Nc1ncnc2c1c(I)cn2Cc1cn(-c2ccccc2F)nn1 |
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| InChI | InChI=1S/C17H14FIN8/c1-20-9-21-16-15-13(19)8-26(17(15)23-10-22-16)6-11-7-27(25-24-11)14-5-3-2-4-12(14)18/h2-5,7-10H,6H2,1H3,(H,20,21,22,23) |
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| InChIKey | SFALVHAWPYUPEH-UHFFFAOYSA-N |
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| XLogP | 2.87 |
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| TPSA | 85.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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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 | 476.26 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide (CID 134536184) is N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide is C/N=C/Nc1ncnc2c1c(I)cn2Cc1cn(-c2ccccc2F)nn1.
What is the InChIKey of N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide?
The InChIKey is SFALVHAWPYUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FIN8/c1-20-9-21-16-15-13(19)8-26(17(15)23-10-22-16)6-11-7-27(25-24-11)14-5-3-2-4-12(14)18/h2-5,7-10H,6H2,1H3,(H,20,21,22,23).
What are the key properties of N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide?
N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide has a molecular weight of 476.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 134536184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).