About N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117091938) has the molecular formula C34H35F3N8O
and a molecular weight of 628.70 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
Molecular Properties
| Compound Name | N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| PubChem CID | 117091938 |
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| Molecular Formula | C34H35F3N8O |
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| Molecular Weight | 628.70 g/mol |
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| Exact Mass | 628.29 |
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| IUPAC Name | N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| SMILES | FC(F)(F)c1ccc(Cn2cnc3c(NC4CCN(Cc5ccccc5)CC4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1 |
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| InChI | InChI=1S/C34H35F3N8O/c35-34(36,37)27-9-6-25(7-10-27)22-45-23-39-30-32(40-28-12-14-43(15-13-28)21-24-4-2-1-3-5-24)41-31(42-33(30)45)26-8-11-29(38-20-26)44-16-18-46-19-17-44/h1-11,20,23,28H,12-19,21-22H2,(H,40,41,42) |
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| InChIKey | YPTXXSYXYPOZBV-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 84.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.70 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117091938) is N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NC4CCN(Cc5ccccc5)CC4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is YPTXXSYXYPOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O/c35-34(36,37)27-9-6-25(7-10-27)22-45-23-39-30-32(40-28-12-14-43(15-13-28)21-24-4-2-1-3-5-24)41-31(42-33(30)45)26-8-11-29(38-20-26)44-16-18-46-19-17-44/h1-11,20,23,28H,12-19,21-22H2,(H,40,41,42).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 628.70 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117091938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).