About 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile
5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 176824841) has the molecular formula C23H13F4N9O2
and a molecular weight of 523.41 g/mol. Its IUPAC name is 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile.
Molecular Properties
| Compound Name | 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile |
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| PubChem CID | 176824841 |
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| Molecular Formula | C23H13F4N9O2 |
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| Molecular Weight | 523.41 g/mol |
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| Exact Mass | 523.11 |
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| IUPAC Name | 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile |
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| SMILES | Cn1c(C(F)(F)F)nc2c(-c3ccc(C#N)cc3F)nc(N3CC(Oc4cnc(C#N)cn4)C3)nc2c1=O |
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| InChI | InChI=1S/C23H13F4N9O2/c1-35-20(37)19-18(32-21(35)23(25,26)27)17(14-3-2-11(5-28)4-15(14)24)33-22(34-19)36-9-13(10-36)38-16-8-30-12(6-29)7-31-16/h2-4,7-8,13H,9-10H2,1H3 |
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| InChIKey | ZJEQHVPRXGYOIC-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 146.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.41 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile (CID 176824841) is 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile is Cn1c(C(F)(F)F)nc2c(-c3ccc(C#N)cc3F)nc(N3CC(Oc4cnc(C#N)cn4)C3)nc2c1=O.
What is the InChIKey of 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is ZJEQHVPRXGYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N9O2/c1-35-20(37)19-18(32-21(35)23(25,26)27)17(14-3-2-11(5-28)4-15(14)24)33-22(34-19)36-9-13(10-36)38-16-8-30-12(6-29)7-31-16/h2-4,7-8,13H,9-10H2,1H3.
What are the key properties of 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile?
5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 523.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 176824841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).