About 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 67492705) has the molecular formula C28H38N8O3
and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
Molecular Properties
| Compound Name | 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol |
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| PubChem CID | 67492705 |
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| Molecular Formula | C28H38N8O3 |
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| Molecular Weight | 534.67 g/mol |
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| Exact Mass | 534.31 |
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| IUPAC Name | 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol |
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| SMILES | CC(O)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1 |
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| InChI | InChI=1S/C28H38N8O3/c1-18(37)24-29-20-7-5-6-8-21(20)36(24)27-31-25-23(26(32-27)35-13-15-39-16-14-35)30-22(33(25)4)17-34-11-9-19(10-12-34)28(2,3)38/h5-8,18-19,37-38H,9-17H2,1-4H3 |
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| InChIKey | XHOFLVLOLDJGSO-UHFFFAOYSA-N |
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| XLogP | 2.58 |
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| TPSA | 117.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.67 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 67492705) is 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is CC(O)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1.
What is the InChIKey of 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is XHOFLVLOLDJGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-18(37)24-29-20-7-5-6-8-21(20)36(24)27-31-25-23(26(32-27)35-13-15-39-16-14-35)30-22(33(25)4)17-34-11-9-19(10-12-34)28(2,3)38/h5-8,18-19,37-38H,9-17H2,1-4H3.
What are the key properties of 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 534.67 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 67492705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).