About N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine
N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine (PubChem CID 126622393) has the molecular formula C25H19BrF3N7O
and a molecular weight of 570.37 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine.
Molecular Properties
| Compound Name | N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine |
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| PubChem CID | 126622393 |
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| Molecular Formula | C25H19BrF3N7O |
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| Molecular Weight | 570.37 g/mol |
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| Exact Mass | 569.08 |
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| IUPAC Name | N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine |
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| SMILES | COc1ccc(Cn2c(C)nc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1 |
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| InChI | InChI=1S/C25H19BrF3N7O/c1-14-31-21-23(32-16-10-11-30-20(26)12-16)34-22(18-4-3-5-19(33-18)25(27,28)29)35-24(21)36(14)13-15-6-8-17(37-2)9-7-15/h3-12H,13H2,1-2H3,(H,30,32,34,35) |
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| InChIKey | VCNHKJHEENRMHS-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 90.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.37 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The IUPAC name of N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine (CID 126622393) is N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine is COc1ccc(Cn2c(C)nc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The InChIKey is VCNHKJHEENRMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3N7O/c1-14-31-21-23(32-16-10-11-30-20(26)12-16)34-22(18-4-3-5-19(33-18)25(27,28)29)35-24(21)36(14)13-15-6-8-17(37-2)9-7-15/h3-12H,13H2,1-2H3,(H,30,32,34,35).
What are the key properties of N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine has a molecular weight of 570.37 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine is sourced from PubChem (CID 126622393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).