About 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone (PubChem CID 126531856) has the molecular formula C27H26ClFN4O2
and a molecular weight of 492.98 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone.
Molecular Properties
| Compound Name | 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone |
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| PubChem CID | 126531856 |
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| Molecular Formula | C27H26ClFN4O2 |
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| Molecular Weight | 492.98 g/mol |
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| Exact Mass | 492.17 |
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| IUPAC Name | 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone |
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| SMILES | CC(=O)c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1 |
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| InChI | InChI=1S/C27H26ClFN4O2/c1-14(20-10-17(16(3)34)6-8-22(20)29)33-25-21-11-18(7-9-23(21)32-15(2)24(25)28)19-12-30-26(31-13-19)27(4,5)35/h6-14,35H,1-5H3,(H,32,33)/t14-/m1/s1 |
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| InChIKey | JHXVSDQGTOPTMQ-CQSZACIVSA-N |
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| XLogP | 6.40 |
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| TPSA | 88.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.98 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
The IUPAC name of 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone (CID 126531856) is 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1.
What is the InChIKey of 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
The InChIKey is JHXVSDQGTOPTMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-14(20-10-17(16(3)34)6-8-22(20)29)33-25-21-11-18(7-9-23(21)32-15(2)24(25)28)19-12-30-26(31-13-19)27(4,5)35/h6-14,35H,1-5H3,(H,32,33)/t14-/m1/s1.
What are the key properties of 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone has a molecular weight of 492.98 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone is sourced from PubChem (CID 126531856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).