About N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 10165809) has the molecular formula C25H27N5O7S
and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
Molecular Properties
| Compound Name | N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide |
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| PubChem CID | 10165809 |
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| Molecular Formula | C25H27N5O7S |
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| Molecular Weight | 541.59 g/mol |
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| Exact Mass | 541.16 |
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| IUPAC Name | N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCO |
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| InChI | InChI=1S/C25H27N5O7S/c1-18-9-10-21(26-17-18)38(32,33)29-23-22(37-20-8-4-3-7-19(20)34-2)24(36-14-6-5-13-31)28-25(27-23)30-11-15-35-16-12-30/h3-4,7-10,17,31H,11-16H2,1-2H3,(H,27,28,29) |
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| InChIKey | VXJUFLPIZFIKQL-UHFFFAOYSA-N |
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| XLogP | 1.99 |
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| TPSA | 145.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.59 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 10165809) is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCO.
What is the InChIKey of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The InChIKey is VXJUFLPIZFIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O7S/c1-18-9-10-21(26-17-18)38(32,33)29-23-22(37-20-8-4-3-7-19(20)34-2)24(36-14-6-5-13-31)28-25(27-23)30-11-15-35-16-12-30/h3-4,7-10,17,31H,11-16H2,1-2H3,(H,27,28,29).
What are the key properties of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 541.59 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 10165809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).