About 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile
3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile (PubChem CID 58414669) has the molecular formula C24H28ClN5O4S
and a molecular weight of 518.04 g/mol. Its IUPAC name is 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile |
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| PubChem CID | 58414669 |
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| Molecular Formula | C24H28ClN5O4S |
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| Molecular Weight | 518.04 g/mol |
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| Exact Mass | 517.16 |
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| IUPAC Name | 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile |
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| SMILES | Cc1c(OC2CC3CCC(C2)N3S(=O)(=O)C2CC2)ncnc1N(CCO)c1ccc(C#N)cc1Cl |
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| InChI | InChI=1S/C24H28ClN5O4S/c1-15-23(29(8-9-31)22-7-2-16(13-26)10-21(22)25)27-14-28-24(15)34-19-11-17-3-4-18(12-19)30(17)35(32,33)20-5-6-20/h2,7,10,14,17-20,31H,3-6,8-9,11-12H2,1H3 |
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| InChIKey | PXBBIZTVANSROW-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 119.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 518.04 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile (CID 58414669) is 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile is Cc1c(OC2CC3CCC(C2)N3S(=O)(=O)C2CC2)ncnc1N(CCO)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?
The InChIKey is PXBBIZTVANSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-15-23(29(8-9-31)22-7-2-16(13-26)10-21(22)25)27-14-28-24(15)34-19-11-17-3-4-18(12-19)30(17)35(32,33)20-5-6-20/h2,7,10,14,17-20,31H,3-6,8-9,11-12H2,1H3.
What are the key properties of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?
3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile has a molecular weight of 518.04 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 58414669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).