About 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide
4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide (PubChem CID 56644424) has the molecular formula C28H36N8O4S
and a molecular weight of 580.72 g/mol. Its IUPAC name is 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide.
Molecular Properties
| Compound Name | 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide |
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| PubChem CID | 56644424 |
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| Molecular Formula | C28H36N8O4S |
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| Molecular Weight | 580.72 g/mol |
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| Exact Mass | 580.26 |
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| IUPAC Name | 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide |
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| SMILES | CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1 |
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| InChI | InChI=1S/C28H36N8O4S/c1-18(2)24-29-21-6-4-5-7-22(21)36(24)27-31-25-23(26(32-27)34-10-12-39-13-11-34)30-28(33(25)3)40-20-16-35(17-20)19-8-14-41(37,38)15-9-19/h4-7,18-20H,8-17H2,1-3H3 |
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| InChIKey | XRLOEZGWBZHADC-UHFFFAOYSA-N |
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| XLogP | 2.30 |
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| TPSA | 120.50 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 | 580.72 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Analyze 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide (CID 56644424) is 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide is CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1.
What is the InChIKey of 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide?
The InChIKey is XRLOEZGWBZHADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S/c1-18(2)24-29-21-6-4-5-7-22(21)36(24)27-31-25-23(26(32-27)34-10-12-39-13-11-34)30-28(33(25)3)40-20-16-35(17-20)19-8-14-41(37,38)15-9-19/h4-7,18-20H,8-17H2,1-3H3.
What are the key properties of 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide?
4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide has a molecular weight of 580.72 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 56644424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).