About N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide
N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 155818256) has the molecular formula C27H32FN9O
and a molecular weight of 517.61 g/mol. Its IUPAC name is N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide.
Molecular Properties
| Compound Name | N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide |
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| PubChem CID | 155818256 |
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| Molecular Formula | C27H32FN9O |
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| Molecular Weight | 517.61 g/mol |
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| Exact Mass | 517.27 |
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| IUPAC Name | N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide |
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| SMILES | CCOc1nc(/N=C/N(C)C)c2nc(-c3cncc(F)c3)n(Cc3ccc(N4CCN(C)CC4)cc3)c2n1 |
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| InChI | InChI=1S/C27H32FN9O/c1-5-38-27-32-24(30-18-34(2)3)23-26(33-27)37(25(31-23)20-14-21(28)16-29-15-20)17-19-6-8-22(9-7-19)36-12-10-35(4)11-13-36/h6-9,14-16,18H,5,10-13,17H2,1-4H3/b30-18+ |
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| InChIKey | ZJWPFGWQGSDEHE-UXHLAJHPSA-N |
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| XLogP | 3.45 |
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| TPSA | 87.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.61 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide (CID 155818256) is N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide is CCOc1nc(/N=C/N(C)C)c2nc(-c3cncc(F)c3)n(Cc3ccc(N4CCN(C)CC4)cc3)c2n1.
What is the InChIKey of N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is ZJWPFGWQGSDEHE-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H32FN9O/c1-5-38-27-32-24(30-18-34(2)3)23-26(33-27)37(25(31-23)20-14-21(28)16-29-15-20)17-19-6-8-22(9-7-19)36-12-10-35(4)11-13-36/h6-9,14-16,18H,5,10-13,17H2,1-4H3/b30-18+.
What are the key properties of N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide?
N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 517.61 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]purin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 155818256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).