About [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite
[5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite (PubChem CID 137494221) has the molecular formula C24H22F3IN6OS
and a molecular weight of 626.45 g/mol. Its IUPAC name is [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite.
Molecular Properties
| Compound Name | [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite |
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| PubChem CID | 137494221 |
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| Molecular Formula | C24H22F3IN6OS |
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| Molecular Weight | 626.45 g/mol |
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| Exact Mass | 626.06 |
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| IUPAC Name | [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite |
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| SMILES | Cc1cc(OC2CCCC(Nc3nc(-c4cn(SI)c5c(F)cc(F)cc45)nc(C)c3F)C2)ncn1 |
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| InChI | InChI=1S/C24H22F3IN6OS/c1-12-6-20(30-11-29-12)35-16-5-3-4-15(9-16)32-24-21(27)13(2)31-23(33-24)18-10-34(36-28)22-17(18)7-14(25)8-19(22)26/h6-8,10-11,15-16H,3-5,9H2,1-2H3,(H,31,32,33) |
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| InChIKey | VHLCJRAVPGNZAU-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 77.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.45 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Analyze [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
The IUPAC name of [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite (CID 137494221) is [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite.
What is the SMILES notation for [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
The canonical SMILES for [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite is Cc1cc(OC2CCCC(Nc3nc(-c4cn(SI)c5c(F)cc(F)cc45)nc(C)c3F)C2)ncn1.
What is the InChIKey of [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
The InChIKey is VHLCJRAVPGNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3IN6OS/c1-12-6-20(30-11-29-12)35-16-5-3-4-15(9-16)32-24-21(27)13(2)31-23(33-24)18-10-34(36-28)22-17(18)7-14(25)8-19(22)26/h6-8,10-11,15-16H,3-5,9H2,1-2H3,(H,31,32,33).
What are the key properties of [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
[5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite has a molecular weight of 626.45 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite is sourced from PubChem (CID 137494221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).