About 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 44609228) has the molecular formula C26H31F2N9O3S
and a molecular weight of 587.66 g/mol. Its IUPAC name is 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
Molecular Properties
| Compound Name | 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane |
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| PubChem CID | 44609228 |
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| Molecular Formula | C26H31F2N9O3S |
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| Molecular Weight | 587.66 g/mol |
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| Exact Mass | 587.22 |
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| IUPAC Name | 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane |
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| SMILES | CS(=O)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CC5CCC(C4)O5)nc32)CC1 |
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| InChI | InChI=1S/C26H31F2N9O3S/c1-41(38,39)36-12-9-33(10-13-36)8-11-34-16-29-21-23(34)31-26(35-14-17-6-7-18(15-35)40-17)32-24(21)37-20-5-3-2-4-19(20)30-25(37)22(27)28/h2-5,16-18,22H,6-15H2,1H3 |
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| InChIKey | NTNWZNWHZMFBJQ-UHFFFAOYSA-N |
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| XLogP | 2.05 |
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| TPSA | 114.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.66 |
| LogP ≤ 5 | 2.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 44609228) is 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is CS(=O)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CC5CCC(C4)O5)nc32)CC1.
What is the InChIKey of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is NTNWZNWHZMFBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N9O3S/c1-41(38,39)36-12-9-33(10-13-36)8-11-34-16-29-21-23(34)31-26(35-14-17-6-7-18(15-35)40-17)32-24(21)37-20-5-3-2-4-19(20)30-25(37)22(27)28/h2-5,16-18,22H,6-15H2,1H3.
What are the key properties of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 587.66 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 44609228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).