About N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide (PubChem CID 118721241) has the molecular formula C33H34N6O4S
and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide |
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| PubChem CID | 118721241 |
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| Molecular Formula | C33H34N6O4S |
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| Molecular Weight | 610.74 g/mol |
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| Exact Mass | 610.24 |
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| IUPAC Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide |
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| SMILES | COc1ccccc1S(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(NC3CCC(N)CC3)n2)c2ccccc12 |
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| InChI | InChI=1S/C33H34N6O4S/c1-21-20-28(39-44(40,41)30-12-6-5-11-29(30)42-2)24-8-3-4-9-25(24)31(21)43-32-26(10-7-18-35-32)27-17-19-36-33(38-27)37-23-15-13-22(34)14-16-23/h3-12,17-20,22-23,39H,13-16,34H2,1-2H3,(H,36,37,38) |
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| InChIKey | RYXTYCHSKGEFAV-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 141.35 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 610.74 |
| LogP ≤ 5 | 6.28 |
| 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-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide (CID 118721241) is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(NC3CCC(N)CC3)n2)c2ccccc12.
What is the InChIKey of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide?
The InChIKey is RYXTYCHSKGEFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4S/c1-21-20-28(39-44(40,41)30-12-6-5-11-29(30)42-2)24-8-3-4-9-25(24)31(21)43-32-26(10-7-18-35-32)27-17-19-36-33(38-27)37-23-15-13-22(34)14-16-23/h3-12,17-20,22-23,39H,13-16,34H2,1-2H3,(H,36,37,38).
What are the key properties of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide?
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-2-methoxybenzenesulfonamide has a molecular weight of 610.74 g/mol, XLogP of 6.28, 9 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-methoxybenzenesulfonamide is sourced from PubChem (CID 118721241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).