About N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 21041367) has the molecular formula C29H33N7O7S2
and a molecular weight of 655.76 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine |
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| PubChem CID | 21041367 |
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| Molecular Formula | C29H33N7O7S2 |
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| Molecular Weight | 655.76 g/mol |
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| Exact Mass | 655.19 |
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| IUPAC Name | N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCOc1ncc(SC)cn1 |
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| InChI | InChI=1S/C29H33N7O7S2/c1-39-23-10-6-7-11-24(23)43-25-26(35-45(37,38)32-18-21-8-4-3-5-9-21)33-28(36-12-14-40-15-13-36)34-27(25)41-16-17-42-29-30-19-22(44-2)20-31-29/h3-11,19-20,32H,12-18H2,1-2H3,(H,33,34,35) |
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| InChIKey | YCBMODRKGYBMRN-UHFFFAOYSA-N |
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| XLogP | 3.53 |
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| TPSA | 159.15 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 | 655.76 |
| LogP ≤ 5 | 3.53 |
| 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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine (CID 21041367) is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCOc1ncc(SC)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is YCBMODRKGYBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O7S2/c1-39-23-10-6-7-11-24(23)43-25-26(35-45(37,38)32-18-21-8-4-3-5-9-21)33-28(36-12-14-40-15-13-36)34-27(25)41-16-17-42-29-30-19-22(44-2)20-31-29/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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 655.76 g/mol, XLogP of 3.53, 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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 21041367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).