About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 147097877) has the molecular formula C26H23F3N8O
and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
Molecular Properties
| Compound Name | 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| PubChem CID | 147097877 |
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| Molecular Formula | C26H23F3N8O |
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| Molecular Weight | 520.52 g/mol |
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| Exact Mass | 520.19 |
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| IUPAC Name | 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| SMILES | CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1 |
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| InChI | InChI=1S/C26H23F3N8O/c1-3-36-13-19(26(27,28)29)34-23(36)17-6-4-15(5-7-17)12-37-24-18(11-33-37)10-30-22(35-24)20-21(16-8-9-16)31-14-32-25(20)38-2/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3 |
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| InChIKey | BKBUECLAFDJPGJ-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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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 | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.52 |
| LogP ≤ 5 | 5.12 |
| 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-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 147097877) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is BKBUECLAFDJPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-3-36-13-19(26(27,28)29)34-23(36)17-6-4-15(5-7-17)12-37-24-18(11-33-37)10-30-22(35-24)20-21(16-8-9-16)31-14-32-25(20)38-2/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 520.52 g/mol, XLogP of 5.12, 7 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-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147097877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).