About N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide
N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide (PubChem CID 118721243) has the molecular formula C32H31ClN6O3S
and a molecular weight of 615.16 g/mol. Its IUPAC name is N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide |
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| PubChem CID | 118721243 |
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| Molecular Formula | C32H31ClN6O3S |
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| Molecular Weight | 615.16 g/mol |
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| Exact Mass | 614.19 |
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| IUPAC Name | N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide |
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| SMILES | Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1 |
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| InChI | InChI=1S/C32H31ClN6O3S/c1-20-11-16-23-24(6-4-9-28(23)39-43(40,41)29-10-3-2-8-26(29)33)30(20)42-31-25(7-5-18-35-31)27-17-19-36-32(38-27)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22,39H,12-15,34H2,1H3,(H,36,37,38) |
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| InChIKey | MXNISZSSQGUZMA-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 132.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.16 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide (CID 118721243) is N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide is Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1.
What is the InChIKey of N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide?
The InChIKey is MXNISZSSQGUZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O3S/c1-20-11-16-23-24(6-4-9-28(23)39-43(40,41)29-10-3-2-8-26(29)33)30(20)42-31-25(7-5-18-35-31)27-17-19-36-32(38-27)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22,39H,12-15,34H2,1H3,(H,36,37,38).
What are the key properties of N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide?
N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide has a molecular weight of 615.16 g/mol, XLogP of 6.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 118721243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).