About 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile
2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile (PubChem CID 134493146) has the molecular formula C31H37N7O2S
and a molecular weight of 571.75 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile |
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| PubChem CID | 134493146 |
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| Molecular Formula | C31H37N7O2S |
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| Molecular Weight | 571.75 g/mol |
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| Exact Mass | 571.27 |
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| IUPAC Name | 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile |
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| SMILES | [H]N=S(C)(=O)c1cccnc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1 |
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| InChI | InChI=1S/C31H37N7O2S/c1-22-19-23(2)27(35-25-10-13-36(14-11-25)28-8-5-4-7-24(28)21-32)20-26(22)31(39)38-17-15-37(16-18-38)30-29(41(3,33)40)9-6-12-34-30/h4-9,12,19-20,25,33,35H,10-11,13-18H2,1-3H3 |
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| InChIKey | KBAAESDGYXVFPC-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 116.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.75 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile (CID 134493146) is 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile is [H]N=S(C)(=O)c1cccnc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.
What is the InChIKey of 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
The InChIKey is KBAAESDGYXVFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2S/c1-22-19-23(2)27(35-25-10-13-36(14-11-25)28-8-5-4-7-24(28)21-32)20-26(22)31(39)38-17-15-37(16-18-38)30-29(41(3,33)40)9-6-12-34-30/h4-9,12,19-20,25,33,35H,10-11,13-18H2,1-3H3.
What are the key properties of 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile has a molecular weight of 571.75 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 134493146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).