About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 151633175) has the molecular formula C25H21F3N8O
and a molecular weight of 506.49 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
Molecular Properties
| Compound Name | 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| PubChem CID | 151633175 |
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| Molecular Formula | C25H21F3N8O |
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| Molecular Weight | 506.49 g/mol |
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| Exact Mass | 506.18 |
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| IUPAC Name | 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1 |
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| InChI | InChI=1S/C25H21F3N8O/c1-14-9-19(25(26,27)28)34-36(14)18-7-3-15(4-8-18)12-35-23-17(11-32-35)10-29-22(33-23)20-21(16-5-6-16)30-13-31-24(20)37-2/h3-4,7-11,13,16H,5-6,12H2,1-2H3 |
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| InChIKey | QQYMBAZNFRBHMA-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 96.43 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.49 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 151633175) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is QQYMBAZNFRBHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c1-14-9-19(25(26,27)28)34-36(14)18-7-3-15(4-8-18)12-35-23-17(11-32-35)10-29-22(33-23)20-21(16-5-6-16)30-13-31-24(20)37-2/h3-4,7-11,13,16H,5-6,12H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 506.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 151633175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).