About 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide
2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 59606100) has the molecular formula C28H38N10O2
and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide.
Molecular Properties
| Compound Name | 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide |
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| PubChem CID | 59606100 |
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| Molecular Formula | C28H38N10O2 |
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| Molecular Weight | 546.68 g/mol |
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| Exact Mass | 546.32 |
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| IUPAC Name | 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide |
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| SMILES | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1 |
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| InChI | InChI=1S/C28H38N10O2/c1-5-21-30-19-8-6-7-9-20(19)38(21)27-32-24-23(25(33-27)36-14-16-40-17-15-36)31-22(34(24)4)18-35-10-12-37(13-11-35)28(2,3)26(29)39/h6-9H,5,10-18H2,1-4H3,(H2,29,39) |
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| InChIKey | HHEZTSWNWDNXKB-UHFFFAOYSA-N |
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| XLogP | 1.48 |
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| TPSA | 123.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.68 |
| LogP ≤ 5 | 1.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 59606100) is 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1.
What is the InChIKey of 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The InChIKey is HHEZTSWNWDNXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N10O2/c1-5-21-30-19-8-6-7-9-20(19)38(21)27-32-24-23(25(33-27)36-14-16-40-17-15-36)31-22(34(24)4)18-35-10-12-37(13-11-35)28(2,3)26(29)39/h6-9H,5,10-18H2,1-4H3,(H2,29,39).
What are the key properties of 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 546.68 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 59606100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).