3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C26H32N10O3 — CID 137092451

About 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137092451) has the molecular formula C26H32N10O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137092451
• Molecular Formula: C26H32N10O3
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.27
• IUPAC Name: 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C#CC1CCC(Cn2c(NCc3nonc3C)nc3nc(-c4noc(=O)[nH]4)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C26H32N10O3/c1-4-16-8-10-17(11-9-16)13-36-20-21(28-14(2)18-6-5-7-18)29-23(24-32-26(37)38-35-24)30-22(20)31-25(36)27-12-19-15(3)33-39-34-19/h1,14,16-18H,5-13H2,2-3H3,(H,32,35,37)(H2,27,28,29,30,31)
• InChIKey: XQGYMWZLRJVPMX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 165.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137092451) is 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C#CC1CCC(Cn2c(NCc3nonc3C)nc3nc(-c4noc(=O)[nH]4)nc(NC(C)C4CCC4)c32)CC1.

What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is XQGYMWZLRJVPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O3/c1-4-16-8-10-17(11-9-16)13-36-20-21(28-14(2)18-6-5-7-18)29-23(24-32-26(37)38-35-24)30-22(20)31-25(36)27-12-19-15(3)33-39-34-19/h1,14,16-18H,5-13H2,2-3H3,(H,32,35,37)(H2,27,28,29,30,31).

What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 532.61 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137092451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).