About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117089926) has the molecular formula C27H22F3N9
and a molecular weight of 529.53 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
Molecular Properties
| Compound Name | 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine |
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| PubChem CID | 117089926 |
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| Molecular Formula | C27H22F3N9 |
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| Molecular Weight | 529.53 g/mol |
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| Exact Mass | 529.20 |
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| IUPAC Name | 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine |
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| SMILES | FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(NCc4cccnc4)nc32)cc1 |
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| InChI | InChI=1S/C27H22F3N9/c28-27(29,30)19-9-7-17(8-10-19)15-39-16-34-23-24(32-14-22-35-20-5-1-2-6-21(20)36-22)37-26(38-25(23)39)33-13-18-4-3-11-31-12-18/h1-12,16H,13-15H2,(H,35,36)(H2,32,33,37,38) |
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| InChIKey | VZBTWIJXHCWNDC-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 109.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.53 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117089926) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(NCc4cccnc4)nc32)cc1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is VZBTWIJXHCWNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N9/c28-27(29,30)19-9-7-17(8-10-19)15-39-16-34-23-24(32-14-22-35-20-5-1-2-6-21(20)36-22)37-26(38-25(23)39)33-13-18-4-3-11-31-12-18/h1-12,16H,13-15H2,(H,35,36)(H2,32,33,37,38).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 529.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117089926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).