About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170707363) has the molecular formula C27H20F3N7O2
and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 170707363 |
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| Molecular Formula | C27H20F3N7O2 |
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| Molecular Weight | 531.50 g/mol |
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| Exact Mass | 531.16 |
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| IUPAC Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4cncc(C(F)(F)F)n4)cc3)c2n1 |
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| InChI | InChI=1S/C27H20F3N7O2/c1-39-26-22(23(17-6-7-17)33-14-34-26)24-32-10-18-8-9-21(38)37(25(18)36-24)13-15-2-4-16(5-3-15)19-11-31-12-20(35-19)27(28,29)30/h2-5,8-12,14,17H,6-7,13H2,1H3 |
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| InChIKey | IWRGXZKWTLHOKF-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 108.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 531.50 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 170707363) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4cncc(C(F)(F)F)n4)cc3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IWRGXZKWTLHOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O2/c1-39-26-22(23(17-6-7-17)33-14-34-26)24-32-10-18-8-9-21(38)37(25(18)36-24)13-15-2-4-16(5-3-15)19-11-31-12-20(35-19)27(28,29)30/h2-5,8-12,14,17H,6-7,13H2,1H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 531.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170707363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).