About 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (PubChem CID 176824867) has the molecular formula C23H19F3N8O2
and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile |
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| PubChem CID | 176824867 |
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| Molecular Formula | C23H19F3N8O2 |
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| Molecular Weight | 496.45 g/mol |
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| Exact Mass | 496.16 |
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| IUPAC Name | 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile |
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| SMILES | Cn1cc([C@@H]2CN(c3nc(-c4ccc(C#N)cc4)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)cn1 |
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| InChI | InChI=1S/C23H19F3N8O2/c1-32-11-15(10-28-32)16-12-34(7-8-36-16)22-30-17(14-5-3-13(9-27)4-6-14)18-19(31-22)20(35)33(2)21(29-18)23(24,25)26/h3-6,10-11,16H,7-8,12H2,1-2H3/t16-/m0/s1 |
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| InChIKey | XDBPNUFGPYVNEI-INIZCTEOSA-N |
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| XLogP | 2.59 |
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| TPSA | 114.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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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 | 496.45 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (CID 176824867) is 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is Cn1cc([C@@H]2CN(c3nc(-c4ccc(C#N)cc4)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)cn1.
What is the InChIKey of 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The InChIKey is XDBPNUFGPYVNEI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19F3N8O2/c1-32-11-15(10-28-32)16-12-34(7-8-36-16)22-30-17(14-5-3-13(9-27)4-6-14)18-19(31-22)20(35)33(2)21(29-18)23(24,25)26/h3-6,10-11,16H,7-8,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 496.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 176824867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).