About 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (PubChem CID 89422697) has the molecular formula C26H20ClIN6O2
and a molecular weight of 610.84 g/mol. Its IUPAC name is 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one |
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| PubChem CID | 89422697 |
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| Molecular Formula | C26H20ClIN6O2 |
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| Molecular Weight | 610.84 g/mol |
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| Exact Mass | 610.04 |
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| IUPAC Name | 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one |
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| SMILES | COc1ncc(-c2cccc3cc(CCNc4nc(Cl)ncc4I)n(-c4ccccc4)c(=O)c23)cn1 |
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| InChI | InChI=1S/C26H20ClIN6O2/c1-36-26-31-13-17(14-32-26)20-9-5-6-16-12-19(10-11-29-23-21(28)15-30-25(27)33-23)34(24(35)22(16)20)18-7-3-2-4-8-18/h2-9,12-15H,10-11H2,1H3,(H,29,30,33) |
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| InChIKey | ADMLGSCDOUTAEX-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 94.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.84 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (CID 89422697) is 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is COc1ncc(-c2cccc3cc(CCNc4nc(Cl)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The InChIKey is ADMLGSCDOUTAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClIN6O2/c1-36-26-31-13-17(14-32-26)20-9-5-6-16-12-19(10-11-29-23-21(28)15-30-25(27)33-23)34(24(35)22(16)20)18-7-3-2-4-8-18/h2-9,12-15H,10-11H2,1H3,(H,29,30,33).
What are the key properties of 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one has a molecular weight of 610.84 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 89422697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).