About tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane (PubChem CID 22710167) has the molecular formula C40H40ClN5O3SSi
and a molecular weight of 734.40 g/mol. Its IUPAC name is tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane.
Molecular Properties
| Compound Name | tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane |
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| PubChem CID | 22710167 |
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| Molecular Formula | C40H40ClN5O3SSi |
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| Molecular Weight | 734.40 g/mol |
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| Exact Mass | 733.23 |
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| IUPAC Name | tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane |
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| SMILES | CC(C)(C)[Si](OCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C40H40ClN5O3SSi/c1-40(2,3)51(37-10-6-4-7-11-37,38-12-8-5-9-13-38)49-29-35-28-45(50(47,48)36-17-15-31-24-34(41)16-14-32(31)25-36)22-23-46(35)39-43-26-33(27-44-39)30-18-20-42-21-19-30/h4-21,24-27,35H,22-23,28-29H2,1-3H3 |
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| InChIKey | PSIGKRIBKGDNGX-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 88.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 734.40 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane (CID 22710167) is tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
The InChIKey is PSIGKRIBKGDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN5O3SSi/c1-40(2,3)51(37-10-6-4-7-11-37,38-12-8-5-9-13-38)49-29-35-28-45(50(47,48)36-17-15-31-24-34(41)16-14-32(31)25-36)22-23-46(35)39-43-26-33(27-44-39)30-18-20-42-21-19-30/h4-21,24-27,35H,22-23,28-29H2,1-3H3.
What are the key properties of tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane has a molecular weight of 734.40 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 22710167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).