About 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751151) has the molecular formula C24H25F4N5O
and a molecular weight of 475.49 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one |
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| PubChem CID | 138751151 |
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| Molecular Formula | C24H25F4N5O |
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| Molecular Weight | 475.49 g/mol |
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| Exact Mass | 475.20 |
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| IUPAC Name | 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one |
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| SMILES | Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C34CCN(CC3)CC4)c(=O)cc2n1 |
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| InChI | InChI=1S/C24H25F4N5O/c1-14(16-4-3-5-18(21(16)25)24(26,27)28)29-22-17-13-33(20(34)12-19(17)30-15(2)31-22)23-6-9-32(10-7-23)11-8-23/h3-5,12-14H,6-11H2,1-2H3,(H,29,30,31)/t14-/m1/s1 |
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| InChIKey | CMCXWVBCHOAIEX-CQSZACIVSA-N |
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| XLogP | 4.63 |
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| TPSA | 63.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 475.49 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138751151) is 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C34CCN(CC3)CC4)c(=O)cc2n1.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is CMCXWVBCHOAIEX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F4N5O/c1-14(16-4-3-5-18(21(16)25)24(26,27)28)29-22-17-13-33(20(34)12-19(17)30-15(2)31-22)23-6-9-32(10-7-23)11-8-23/h3-5,12-14H,6-11H2,1-2H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 475.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).