About [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane
[4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 58285360) has the molecular formula C27H33F2N9O2S
and a molecular weight of 585.69 g/mol. Its IUPAC name is [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane.
Molecular Properties
| Compound Name | [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane |
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| PubChem CID | 58285360 |
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| Molecular Formula | C27H33F2N9O2S |
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| Molecular Weight | 585.69 g/mol |
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| Exact Mass | 585.24 |
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| IUPAC Name | [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane |
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| SMILES | C=S(C)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CC5CCC(C4)O5)nc32)CC1 |
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| InChI | InChI=1S/C27H33F2N9O2S/c1-41(2,39)37-13-10-34(11-14-37)9-12-35-17-30-22-24(35)32-27(36-15-18-7-8-19(16-36)40-18)33-25(22)38-21-6-4-3-5-20(21)31-26(38)23(28)29/h3-6,17-19,23H,1,7-16H2,2H3 |
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| InChIKey | IHLOGJQOTUUQTP-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 97.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.69 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane (CID 58285360) is [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CC5CCC(C4)O5)nc32)CC1.
What is the InChIKey of [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is IHLOGJQOTUUQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N9O2S/c1-41(2,39)37-13-10-34(11-14-37)9-12-35-17-30-22-24(35)32-27(36-15-18-7-8-19(16-36)40-18)33-25(22)38-21-6-4-3-5-20(21)31-26(38)23(28)29/h3-6,17-19,23H,1,7-16H2,2H3.
What are the key properties of [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?
[4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 585.69 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 58285360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).