3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane

C21H28F3N7O2 — CID 144681763

IUPAC3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane
SMILESCC(Nc1nc(-c2noc(=O)[nH]2)nc2ncn(C)c12)C1CCC1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C14H17N7O2.C7H11F3/c1-7(8-4-3-5-8)16-11-9-10(15-6-21(9)2)17-12(18-11)13-19-14(22)23-20-13;8-7(9,10)6-4-2-1-3-5-6/h6-8H,3-5H2,1-2H3,(H,16,17,18)(H,19,20,22);6H,1-5H2
InChIKeyKUOUTMSDLCVXJW-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.44
Rot. Bonds4

About 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane

3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane (PubChem CID 144681763) has the molecular formula C21H28F3N7O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane.

Molecular Properties

Compound Name3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane
PubChem CID144681763
Molecular FormulaC21H28F3N7O2
Molecular Weight467.50 g/mol
Exact Mass467.23
IUPAC Name3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane
SMILESCC(Nc1nc(-c2noc(=O)[nH]2)nc2ncn(C)c12)C1CCC1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C14H17N7O2.C7H11F3/c1-7(8-4-3-5-8)16-11-9-10(15-6-21(9)2)17-12(18-11)13-19-14(22)23-20-13;8-7(9,10)6-4-2-1-3-5-6/h6-8H,3-5H2,1-2H3,(H,16,17,18)(H,19,20,22);6H,1-5H2
InChIKeyKUOUTMSDLCVXJW-UHFFFAOYSA-N
XLogP4.44
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane?
The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane (CID 144681763) is 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane.
What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane?
The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane is CC(Nc1nc(-c2noc(=O)[nH]2)nc2ncn(C)c12)C1CCC1.FC(F)(F)C1CCCCC1.
What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane?
The InChIKey is KUOUTMSDLCVXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O2.C7H11F3/c1-7(8-4-3-5-8)16-11-9-10(15-6-21(9)2)17-12(18-11)13-19-14(22)23-20-13;8-7(9,10)6-4-2-1-3-5-6/h6-8H,3-5H2,1-2H3,(H,16,17,18)(H,19,20,22);6H,1-5H2.
What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane?
3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane has a molecular weight of 467.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane is sourced from PubChem (CID 144681763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).