About N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine (PubChem CID 166632005) has the molecular formula C25H33FN8O4
and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine.
Molecular Properties
| Compound Name | N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine |
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| PubChem CID | 166632005 |
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| Molecular Formula | C25H33FN8O4 |
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| Molecular Weight | 528.59 g/mol |
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| Exact Mass | 528.26 |
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| IUPAC Name | N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine |
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| SMILES | COCCOCCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)[nH]c2cc1F |
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| InChI | InChI=1S/C25H33FN8O4/c1-16(2)34-15-28-22-23(31-25(32-24(22)34)33-4-6-36-7-5-33)27-14-21-29-18-12-17(26)20(13-19(18)30-21)38-11-10-37-9-8-35-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,29,30)(H,27,31,32) |
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| InChIKey | KHWWVAVHHRPPQY-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 124.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.59 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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 N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine (CID 166632005) is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine is COCCOCCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)[nH]c2cc1F.
What is the InChIKey of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine?
The InChIKey is KHWWVAVHHRPPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN8O4/c1-16(2)34-15-28-22-23(31-25(32-24(22)34)33-4-6-36-7-5-33)27-14-21-29-18-12-17(26)20(13-19(18)30-21)38-11-10-37-9-8-35-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,29,30)(H,27,31,32).
What are the key properties of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine?
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine has a molecular weight of 528.59 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 166632005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).