About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 170641630) has the molecular formula C27H23F3N8O2
and a molecular weight of 548.53 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.
Molecular Properties
| Compound Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one |
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| PubChem CID | 170641630 |
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| Molecular Formula | C27H23F3N8O2 |
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| Molecular Weight | 548.53 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)c2n1 |
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| InChI | InChI=1S/C27H23F3N8O2/c1-40-25-21(22(16-6-7-16)32-13-33-25)23-31-11-18-24(35-23)37(26(39)34-18)12-14-2-8-17(9-3-14)38-19(15-4-5-15)10-20(36-38)27(28,29)30/h2-3,8-11,13,15-16H,4-7,12H2,1H3,(H,34,39) |
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| InChIKey | GRFBOUMURNMJDO-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 116.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.53 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 1 |
| 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)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (CID 170641630) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is COc1ncnc(C2CC2)c1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is GRFBOUMURNMJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2/c1-40-25-21(22(16-6-7-16)32-13-33-25)23-31-11-18-24(35-23)37(26(39)34-18)12-14-2-8-17(9-3-14)38-19(15-4-5-15)10-20(36-38)27(28,29)30/h2-3,8-11,13,15-16H,4-7,12H2,1H3,(H,34,39).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 548.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 170641630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).