About 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117079961) has the molecular formula C30H25F6N7O
and a molecular weight of 613.57 g/mol. Its IUPAC name is 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
Molecular Properties
| Compound Name | 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine |
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| PubChem CID | 117079961 |
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| Molecular Formula | C30H25F6N7O |
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| Molecular Weight | 613.57 g/mol |
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| Exact Mass | 613.20 |
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| IUPAC Name | 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine |
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| SMILES | FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(Nc4ccc(C(F)(F)F)cc4)nc32)cc1 |
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| InChI | InChI=1S/C30H25F6N7O/c31-29(32,33)20-3-1-19(2-4-20)17-43-18-37-25-26(38-22-9-11-24(12-10-22)42-13-15-44-16-14-42)40-28(41-27(25)43)39-23-7-5-21(6-8-23)30(34,35)36/h1-12,18H,13-17H2,(H2,38,39,40,41) |
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| InChIKey | BZPNLCJXANCGAZ-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 80.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.57 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117079961) is 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(Nc4ccc(C(F)(F)F)cc4)nc32)cc1.
What is the InChIKey of 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is BZPNLCJXANCGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N7O/c31-29(32,33)20-3-1-19(2-4-20)17-43-18-37-25-26(38-22-9-11-24(12-10-22)42-13-15-44-16-14-42)40-28(41-27(25)43)39-23-7-5-21(6-8-23)30(34,35)36/h1-12,18H,13-17H2,(H2,38,39,40,41).
What are the key properties of 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 613.57 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117079961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).