About 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile
5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile (PubChem CID 170931996) has the molecular formula C25H20F3N9O
and a molecular weight of 519.49 g/mol. Its IUPAC name is 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile |
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| PubChem CID | 170931996 |
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| Molecular Formula | C25H20F3N9O |
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| Molecular Weight | 519.49 g/mol |
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| Exact Mass | 519.17 |
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| IUPAC Name | 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile |
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| SMILES | [H]/N=c1\n(C)c2cnc(-c3ccc(C#N)nc3OC)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 |
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| InChI | InChI=1S/C25H20F3N9O/c1-35-13-19(25(26,27)28)33-21(35)15-6-4-14(5-7-15)12-37-22-18(36(2)24(37)30)11-31-20(34-22)17-9-8-16(10-29)32-23(17)38-3/h4-9,11,13,30H,12H2,1-3H3/b30-24+ |
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| InChIKey | HQXKLDWKZMPDTL-BGABXYSRSA-N |
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| XLogP | 3.66 |
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| TPSA | 123.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.49 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?
The IUPAC name of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile (CID 170931996) is 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?
The canonical SMILES for 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile is [H]/N=c1\n(C)c2cnc(-c3ccc(C#N)nc3OC)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?
The InChIKey is HQXKLDWKZMPDTL-BGABXYSRSA-N. The full InChI is InChI=1S/C25H20F3N9O/c1-35-13-19(25(26,27)28)33-21(35)15-6-4-14(5-7-15)12-37-22-18(36(2)24(37)30)11-31-20(34-22)17-9-8-16(10-29)32-23(17)38-3/h4-9,11,13,30H,12H2,1-3H3/b30-24+.
What are the key properties of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?
5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile has a molecular weight of 519.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 170931996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).