About [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 59605795) has the molecular formula C28H32N10O3
and a molecular weight of 556.63 g/mol. Its IUPAC name is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone |
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| PubChem CID | 59605795 |
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| Molecular Formula | C28H32N10O3 |
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| Molecular Weight | 556.63 g/mol |
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| Exact Mass | 556.27 |
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| IUPAC Name | [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone |
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| SMILES | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(Cc4ncco4)CC3)n(C)c2n1 |
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| InChI | InChI=1S/C28H32N10O3/c1-3-21-30-19-6-4-5-7-20(19)38(21)28-32-24-23(25(33-28)36-13-16-40-17-14-36)31-26(34(24)2)27(39)37-11-9-35(10-12-37)18-22-29-8-15-41-22/h4-8,15H,3,9-14,16-18H2,1-2H3 |
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| InChIKey | SMZZDUJDRUHVHK-UHFFFAOYSA-N |
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| XLogP | 2.05 |
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| TPSA | 123.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.63 |
| LogP ≤ 5 | 2.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone (CID 59605795) is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(Cc4ncco4)CC3)n(C)c2n1.
What is the InChIKey of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is SMZZDUJDRUHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O3/c1-3-21-30-19-6-4-5-7-20(19)38(21)28-32-24-23(25(33-28)36-13-16-40-17-14-36)31-26(34(24)2)27(39)37-11-9-35(10-12-37)18-22-29-8-15-41-22/h4-8,15H,3,9-14,16-18H2,1-2H3.
What are the key properties of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone?
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 556.63 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59605795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).