About 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 150304975) has the molecular formula C22H20F4N4O2S
and a molecular weight of 480.49 g/mol. Its IUPAC name is 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid |
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| PubChem CID | 150304975 |
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| Molecular Formula | C22H20F4N4O2S |
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| Molecular Weight | 480.49 g/mol |
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| Exact Mass | 480.12 |
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| IUPAC Name | 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid |
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| SMILES | CN1CCCc2cc(CCNc3cc(-c4cc(C(F)(F)F)c(C(=O)O)s4)ncn3)c(F)cc21 |
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| InChI | InChI=1S/C22H20F4N4O2S/c1-30-6-2-3-13-7-12(15(23)9-17(13)30)4-5-27-19-10-16(28-11-29-19)18-8-14(22(24,25)26)20(33-18)21(31)32/h7-11H,2-6H2,1H3,(H,31,32)(H,27,28,29) |
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| InChIKey | GKJZUAWCWCGUMF-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 78.35 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.49 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (CID 150304975) is 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is CN1CCCc2cc(CCNc3cc(-c4cc(C(F)(F)F)c(C(=O)O)s4)ncn3)c(F)cc21.
What is the InChIKey of 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is GKJZUAWCWCGUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-30-6-2-3-13-7-12(15(23)9-17(13)30)4-5-27-19-10-16(28-11-29-19)18-8-14(22(24,25)26)20(33-18)21(31)32/h7-11H,2-6H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 480.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 150304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).