About N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10144372) has the molecular formula C27H26N6O6S
and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.
Molecular Properties
| Compound Name | N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide |
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| PubChem CID | 10144372 |
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| Molecular Formula | C27H26N6O6S |
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| Molecular Weight | 562.61 g/mol |
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| Exact Mass | 562.16 |
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| IUPAC Name | N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCO |
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| InChI | InChI=1S/C27H26N6O6S/c1-18(2)19-11-12-22(30-17-19)40(35,36)33-24-23(39-21-10-5-4-9-20(21)37-3)27(38-16-7-6-15-34)32-26(31-24)25-28-13-8-14-29-25/h4-5,8-14,17-18,34H,15-16H2,1-3H3,(H,31,32,33) |
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| InChIKey | SRQSESHDJDXUDV-UHFFFAOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 158.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.61 |
| LogP ≤ 5 | 3.43 |
| 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-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10144372) is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.
What is the SMILES notation for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The canonical SMILES for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCO.
What is the InChIKey of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The InChIKey is SRQSESHDJDXUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O6S/c1-18(2)19-11-12-22(30-17-19)40(35,36)33-24-23(39-21-10-5-4-9-20(21)37-3)27(38-16-7-6-15-34)32-26(31-24)25-28-13-8-14-29-25/h4-5,8-14,17-18,34H,15-16H2,1-3H3,(H,31,32,33).
What are the key properties of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 562.61 g/mol, XLogP of 3.43, 10 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-pyrimidin-2-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10144372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).