About N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide (PubChem CID 118721242) has the molecular formula C33H31N7O3S
and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide |
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| PubChem CID | 118721242 |
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| Molecular Formula | C33H31N7O3S |
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| Molecular Weight | 605.72 g/mol |
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| Exact Mass | 605.22 |
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| IUPAC Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide |
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| SMILES | Cc1cc(NS(=O)(=O)c2ccccc2C#N)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1 |
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| InChI | InChI=1S/C33H31N7O3S/c1-21-19-29(40-44(41,42)30-11-5-2-7-22(30)20-34)25-8-3-4-9-26(25)31(21)43-32-27(10-6-17-36-32)28-16-18-37-33(39-28)38-24-14-12-23(35)13-15-24/h2-11,16-19,23-24,40H,12-15,35H2,1H3,(H,37,38,39) |
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| InChIKey | BTRREXVQOUTSPK-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 155.91 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.72 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide?
The IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide (CID 118721242) is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide?
The canonical SMILES for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2C#N)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1.
What is the InChIKey of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide?
The InChIKey is BTRREXVQOUTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O3S/c1-21-19-29(40-44(41,42)30-11-5-2-7-22(30)20-34)25-8-3-4-9-26(25)31(21)43-32-27(10-6-17-36-32)28-16-18-37-33(39-28)38-24-14-12-23(35)13-15-24/h2-11,16-19,23-24,40H,12-15,35H2,1H3,(H,37,38,39).
What are the key properties of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide?
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide has a molecular weight of 605.72 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-cyanobenzenesulfonamide is sourced from PubChem (CID 118721242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).