About 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 58338102) has the molecular formula C23H25FN4O5S2
and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine.
Molecular Properties
| Compound Name | 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine |
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| PubChem CID | 58338102 |
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| Molecular Formula | C23H25FN4O5S2 |
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| Molecular Weight | 520.61 g/mol |
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| Exact Mass | 520.13 |
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| IUPAC Name | 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine |
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| SMILES | CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1 |
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| InChI | InChI=1S/C23H25FN4O5S2/c1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17/h6-9,12-17H,2-5,10-11H2,1H3 |
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| InChIKey | HWBXGJBTEZKYGX-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 111.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.61 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine (CID 58338102) is 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine is CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.
What is the InChIKey of 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is HWBXGJBTEZKYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S2/c1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17/h6-9,12-17H,2-5,10-11H2,1H3.
What are the key properties of 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 520.61 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58338102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).