About N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117079885) has the molecular formula C30H32F3N9O
and a molecular weight of 591.64 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
Molecular Properties
| Compound Name | N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| PubChem CID | 117079885 |
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| Molecular Formula | C30H32F3N9O |
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| Molecular Weight | 591.64 g/mol |
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| Exact Mass | 591.27 |
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| IUPAC Name | N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| SMILES | FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1 |
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| InChI | InChI=1S/C30H32F3N9O/c31-30(32,33)21-7-5-20(6-8-21)18-42-19-35-26-27(34-17-25-36-23-3-1-2-4-24(23)37-25)38-29(39-28(26)42)41-11-9-22(10-12-41)40-13-15-43-16-14-40/h1-8,19,22H,9-18H2,(H,36,37)(H,34,38,39) |
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| InChIKey | FOSIMCRBTQMAOR-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 100.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 591.64 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117079885) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is FOSIMCRBTQMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c31-30(32,33)21-7-5-20(6-8-21)18-42-19-35-26-27(34-17-25-36-23-3-1-2-4-24(23)37-25)38-29(39-28(26)42)41-11-9-22(10-12-41)40-13-15-43-16-14-40/h1-8,19,22H,9-18H2,(H,36,37)(H,34,38,39).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 591.64 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117079885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).