About 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine
5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine (PubChem CID 10282761) has the molecular formula C31H31N7O6S
and a molecular weight of 629.70 g/mol. Its IUPAC name is 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine |
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| PubChem CID | 10282761 |
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| Molecular Formula | C31H31N7O6S |
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| Molecular Weight | 629.70 g/mol |
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| Exact Mass | 629.21 |
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| IUPAC Name | 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCOc1ncccn1 |
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| InChI | InChI=1S/C31H31N7O6S/c1-21(2)22-9-11-24(12-10-22)37-45(39,40)38-29-27(44-26-8-5-4-7-25(26)41-3)30(36-28(35-29)23-13-17-32-18-14-23)42-19-20-43-31-33-15-6-16-34-31/h4-18,21,37H,19-20H2,1-3H3,(H,35,36,38) |
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| InChIKey | OGKKVAGTQGQLHN-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 159.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 629.70 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine?
The IUPAC name of 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine (CID 10282761) is 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine.
What is the SMILES notation for 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine?
The canonical SMILES for 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCOc1ncccn1.
What is the InChIKey of 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine?
The InChIKey is OGKKVAGTQGQLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O6S/c1-21(2)22-9-11-24(12-10-22)37-45(39,40)38-29-27(44-26-8-5-4-7-25(26)41-3)30(36-28(35-29)23-13-17-32-18-14-23)42-19-20-43-31-33-15-6-16-34-31/h4-18,21,37H,19-20H2,1-3H3,(H,35,36,38).
What are the key properties of 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine?
5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine has a molecular weight of 629.70 g/mol, XLogP of 5.48, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-amine is sourced from PubChem (CID 10282761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).