About 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (PubChem CID 176824919) has the molecular formula C25H19F4N7O3
and a molecular weight of 541.47 g/mol. Its IUPAC name is 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile |
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| PubChem CID | 176824919 |
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| Molecular Formula | C25H19F4N7O3 |
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| Molecular Weight | 541.47 g/mol |
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| Exact Mass | 541.15 |
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| IUPAC Name | 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile |
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| SMILES | COc1cc(C2CN(c3nc(-c4ccc(C#N)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1 |
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| InChI | InChI=1S/C25H19F4N7O3/c1-35-22(37)21-20(32-23(35)25(27,28)29)19(15-4-3-13(11-30)9-16(15)26)33-24(34-21)36-7-8-39-17(12-36)14-5-6-31-18(10-14)38-2/h3-6,9-10,17H,7-8,12H2,1-2H3 |
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| InChIKey | YPGVQOGNEBWVNG-UHFFFAOYSA-N |
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| XLogP | 3.40 |
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| TPSA | 119.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.47 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (CID 176824919) is 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is COc1cc(C2CN(c3nc(-c4ccc(C#N)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1.
What is the InChIKey of 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The InChIKey is YPGVQOGNEBWVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O3/c1-35-22(37)21-20(32-23(35)25(27,28)29)19(15-4-3-13(11-30)9-16(15)26)33-24(34-21)36-7-8-39-17(12-36)14-5-6-31-18(10-14)38-2/h3-6,9-10,17H,7-8,12H2,1-2H3.
What are the key properties of 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 541.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 176824919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).