About N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide (PubChem CID 118721245) has the molecular formula C31H29ClN6O3S
and a molecular weight of 601.13 g/mol. Its IUPAC name is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide |
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| PubChem CID | 118721245 |
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| Molecular Formula | C31H29ClN6O3S |
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| Molecular Weight | 601.13 g/mol |
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| Exact Mass | 600.17 |
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| IUPAC Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide |
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| SMILES | NC1CCC(Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)c4ccccc4Cl)c4ccccc34)n2)CC1 |
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| InChI | InChI=1S/C31H29ClN6O3S/c32-25-9-3-4-10-29(25)42(39,40)38-27-15-16-28(23-7-2-1-6-22(23)27)41-30-24(8-5-18-34-30)26-17-19-35-31(37-26)36-21-13-11-20(33)12-14-21/h1-10,15-21,38H,11-14,33H2,(H,35,36,37) |
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| InChIKey | WZLNUODSHWYWOC-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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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 | 601.13 |
| LogP ≤ 5 | 6.62 |
| 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]naphthalen-1-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide (CID 118721245) is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide is NC1CCC(Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)c4ccccc4Cl)c4ccccc34)n2)CC1.
What is the InChIKey of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide?
The InChIKey is WZLNUODSHWYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O3S/c32-25-9-3-4-10-29(25)42(39,40)38-27-15-16-28(23-7-2-1-6-22(23)27)41-30-24(8-5-18-34-30)26-17-19-35-31(37-26)36-21-13-11-20(33)12-14-21/h1-10,15-21,38H,11-14,33H2,(H,35,36,37).
What are the key properties of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide?
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-chlorobenzenesulfonamide has a molecular weight of 601.13 g/mol, XLogP of 6.62, 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]naphthalen-1-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 118721245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).