About 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole
3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole (PubChem CID 176882732) has the molecular formula C29H26F3N9O
and a molecular weight of 573.58 g/mol. Its IUPAC name is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole.
Molecular Properties
| Compound Name | 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole |
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| PubChem CID | 176882732 |
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| Molecular Formula | C29H26F3N9O |
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| Molecular Weight | 573.58 g/mol |
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| Exact Mass | 573.22 |
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| IUPAC Name | 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc1)c1nccn21 |
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| InChI | InChI=1S/C29H26F3N9O/c1-16(2)40-14-21(29(30,31)32)37-25(40)19-6-4-17(5-7-19)13-41-26-20(39-11-10-33-28(39)41)12-34-24(38-26)22-23(18-8-9-18)35-15-36-27(22)42-3/h4-7,10-12,14-16,18H,8-9,13H2,1-3H3 |
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| InChIKey | FIVKABVYLCIRLX-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 100.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.58 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole?
The IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole (CID 176882732) is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole.
What is the SMILES notation for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole?
The canonical SMILES for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole is COc1ncnc(C2CC2)c1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc1)c1nccn21.
What is the InChIKey of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole?
The InChIKey is FIVKABVYLCIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N9O/c1-16(2)40-14-21(29(30,31)32)37-25(40)19-6-4-17(5-7-19)13-41-26-20(39-11-10-33-28(39)41)12-34-24(38-26)22-23(18-8-9-18)35-15-36-27(22)42-3/h4-7,10-12,14-16,18H,8-9,13H2,1-3H3.
What are the key properties of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole?
3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole has a molecular weight of 573.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole is sourced from PubChem (CID 176882732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).