About N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 21041366) has the molecular formula C29H33N7O8S
and a molecular weight of 639.69 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine |
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| PubChem CID | 21041366 |
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| Molecular Formula | C29H33N7O8S |
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| Molecular Weight | 639.69 g/mol |
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| Exact Mass | 639.21 |
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| IUPAC Name | N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine |
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| SMILES | COc1cnc(OCCOc2nc(N3CCOCC3)nc(NS(=O)(=O)NCc3ccccc3)c2Oc2ccccc2OC)nc1 |
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| InChI | InChI=1S/C29H33N7O8S/c1-39-22-19-30-29(31-20-22)43-17-16-42-27-25(44-24-11-7-6-10-23(24)40-2)26(33-28(34-27)36-12-14-41-15-13-36)35-45(37,38)32-18-21-8-4-3-5-9-21/h3-11,19-20,32H,12-18H2,1-2H3,(H,33,34,35) |
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| InChIKey | OZQYRAOAOOTRAV-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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| TPSA | 168.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.69 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine (CID 21041366) is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine is COc1cnc(OCCOc2nc(N3CCOCC3)nc(NS(=O)(=O)NCc3ccccc3)c2Oc2ccccc2OC)nc1.
What is the InChIKey of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is OZQYRAOAOOTRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O8S/c1-39-22-19-30-29(31-20-22)43-17-16-42-27-25(44-24-11-7-6-10-23(24)40-2)26(33-28(34-27)36-12-14-41-15-13-36)35-45(37,38)32-18-21-8-4-3-5-9-21/h3-11,19-20,32H,12-18H2,1-2H3,(H,33,34,35).
What are the key properties of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 639.69 g/mol, XLogP of 2.82, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 21041366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).