About [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 67492348) has the molecular formula C28H35N9O3
and a molecular weight of 545.65 g/mol. Its IUPAC name is [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone |
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| PubChem CID | 67492348 |
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| Molecular Formula | C28H35N9O3 |
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| Molecular Weight | 545.65 g/mol |
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| Exact Mass | 545.29 |
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| IUPAC Name | [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone |
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| SMILES | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(C(=O)N4CCC(O)C4)C3)n(C)c2n1 |
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| InChI | InChI=1S/C28H35N9O3/c1-3-22-29-20-6-4-5-7-21(20)37(22)28-31-25-24(26(32-28)35-10-12-40-13-11-35)30-23(33(25)2)17-34-14-18(15-34)27(39)36-9-8-19(38)16-36/h4-7,18-19,38H,3,8-17H2,1-2H3 |
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| InChIKey | MCKRLGVLMSRHIP-UHFFFAOYSA-N |
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| XLogP | 1.13 |
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| TPSA | 117.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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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 | 545.65 |
| LogP ≤ 5 | 1.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 67492348) is [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(C(=O)N4CCC(O)C4)C3)n(C)c2n1.
What is the InChIKey of [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is MCKRLGVLMSRHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-3-22-29-20-6-4-5-7-21(20)37(22)28-31-25-24(26(32-28)35-10-12-40-13-11-35)30-23(33(25)2)17-34-14-18(15-34)27(39)36-9-8-19(38)16-36/h4-7,18-19,38H,3,8-17H2,1-2H3.
What are the key properties of [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 545.65 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 67492348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).