3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C28H35F3N8O2 — CID 137154014

IUPAC3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=Cn1c(N2C(C(F)(F)F)C3CC2(C2CCCC(C)C2)C3)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C28H35F3N8O2/c1-4-38-19-21(32-15(3)16-8-6-9-16)33-23(24-36-26(40)41-37-24)34-22(19)35-25(38)39-20(28(29,30)31)17-12-27(39,13-17)18-10-5-7-14(2)11-18/h4,14-18,20H,1,5-13H2,2-3H3,(H,32,33,34)(H,36,37,40)
InChIKeyHWCNQIYWJQSPBM-UHFFFAOYSA-N
MW572.64 g/mol
LogP5.60
Rot. Bonds7

About 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137154014) has the molecular formula C28H35F3N8O2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137154014
Molecular FormulaC28H35F3N8O2
Molecular Weight572.64 g/mol
Exact Mass572.28
IUPAC Name3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=Cn1c(N2C(C(F)(F)F)C3CC2(C2CCCC(C)C2)C3)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C28H35F3N8O2/c1-4-38-19-21(32-15(3)16-8-6-9-16)33-23(24-36-26(40)41-37-24)34-22(19)35-25(38)39-20(28(29,30)31)17-12-27(39,13-17)18-10-5-7-14(2)11-18/h4,14-18,20H,1,5-13H2,2-3H3,(H,32,33,34)(H,36,37,40)
InChIKeyHWCNQIYWJQSPBM-UHFFFAOYSA-N
XLogP5.60
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137154014) is 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=Cn1c(N2C(C(F)(F)F)C3CC2(C2CCCC(C)C2)C3)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21.
What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HWCNQIYWJQSPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O2/c1-4-38-19-21(32-15(3)16-8-6-9-16)33-23(24-36-26(40)41-37-24)34-22(19)35-25(38)39-20(28(29,30)31)17-12-27(39,13-17)18-10-5-7-14(2)11-18/h4,14-18,20H,1,5-13H2,2-3H3,(H,32,33,34)(H,36,37,40).
What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 572.64 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyclobutylethylamino)-7-ethenyl-8-[1-(3-methylcyclohexyl)-3-(trifluoromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137154014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).