About 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine
8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine (PubChem CID 138701024) has the molecular formula C27H32FN7O2
and a molecular weight of 505.60 g/mol. Its IUPAC name is 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine.
Molecular Properties
| Compound Name | 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine |
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| PubChem CID | 138701024 |
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| Molecular Formula | C27H32FN7O2 |
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| Molecular Weight | 505.60 g/mol |
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| Exact Mass | 505.26 |
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| IUPAC Name | 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine |
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| SMILES | COCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4CCN(C)CC4)cc3)c2n1 |
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| InChI | InChI=1S/C27H32FN7O2/c1-19-24-26(32-27(30-19)37-13-12-36-3)35(25(31-24)22-14-23(28)16-29-15-22)18-21-6-4-20(5-7-21)17-34-10-8-33(2)9-11-34/h4-7,14-16H,8-13,17-18H2,1-3H3 |
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| InChIKey | JKUJAAPHFUKYLR-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 81.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.60 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine?
The IUPAC name of 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine (CID 138701024) is 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine.
What is the SMILES notation for 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine?
The canonical SMILES for 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine is COCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4CCN(C)CC4)cc3)c2n1.
What is the InChIKey of 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine?
The InChIKey is JKUJAAPHFUKYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-19-24-26(32-27(30-19)37-13-12-36-3)35(25(31-24)22-14-23(28)16-29-15-22)18-21-6-4-20(5-7-21)17-34-10-8-33(2)9-11-34/h4-7,14-16H,8-13,17-18H2,1-3H3.
What are the key properties of 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine?
8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine has a molecular weight of 505.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)-6-methyl-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purine is sourced from PubChem (CID 138701024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).