About N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide (PubChem CID 118721240) has the molecular formula C32H32N6O3S
and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide |
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| PubChem CID | 118721240 |
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| Molecular Formula | C32H32N6O3S |
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| Molecular Weight | 580.71 g/mol |
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| Exact Mass | 580.23 |
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| IUPAC Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide |
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| SMILES | Cc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1 |
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| InChI | InChI=1S/C32H32N6O3S/c1-21-20-29(38-42(39,40)24-8-3-2-4-9-24)25-10-5-6-11-26(25)30(21)41-31-27(12-7-18-34-31)28-17-19-35-32(37-28)36-23-15-13-22(33)14-16-23/h2-12,17-20,22-23,38H,13-16,33H2,1H3,(H,35,36,37) |
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| InChIKey | RCOILDNJZSSEPU-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.71 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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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]benzenesulfonamide?
The IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide (CID 118721240) is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2)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]benzenesulfonamide?
The InChIKey is RCOILDNJZSSEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-21-20-29(38-42(39,40)24-8-3-2-4-9-24)25-10-5-6-11-26(25)30(21)41-31-27(12-7-18-34-31)28-17-19-35-32(37-28)36-23-15-13-22(33)14-16-23/h2-12,17-20,22-23,38H,13-16,33H2,1H3,(H,35,36,37).
What are the key properties of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide?
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide has a molecular weight of 580.71 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]benzenesulfonamide is sourced from PubChem (CID 118721240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).