About N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 152820063) has the molecular formula C24H26ClFN6O3S
and a molecular weight of 533.03 g/mol. Its IUPAC name is N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide |
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| PubChem CID | 152820063 |
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| Molecular Formula | C24H26ClFN6O3S |
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| Molecular Weight | 533.03 g/mol |
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| Exact Mass | 532.15 |
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| IUPAC Name | N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide |
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| SMILES | COc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1 |
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| InChI | InChI=1S/C24H26ClFN6O3S/c1-35-23-16(7-6-15-13-28-24(29-14-15)30-18-10-8-17(27)9-11-18)12-20(26)22(31-23)32-36(33,34)21-5-3-2-4-19(21)25/h2-7,12-14,17-18H,8-11,27H2,1H3,(H,31,32)(H,28,29,30)/b7-6+ |
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| InChIKey | STIULPQZBFSPJN-VOTSOKGWSA-N |
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| XLogP | 4.33 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.03 |
| LogP ≤ 5 | 4.33 |
| 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-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 152820063) is N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1.
What is the InChIKey of N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is STIULPQZBFSPJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H26ClFN6O3S/c1-35-23-16(7-6-15-13-28-24(29-14-15)30-18-10-8-17(27)9-11-18)12-20(26)22(31-23)32-36(33,34)21-5-3-2-4-19(21)25/h2-7,12-14,17-18H,8-11,27H2,1H3,(H,31,32)(H,28,29,30)/b7-6+.
What are the key properties of N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 533.03 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 152820063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).