3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one

C28H41N7O2 — CID 90325539

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 90325539) has the molecular formula C28H41N7O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one
• PubChem CID: 90325539
• Molecular Formula: C28H41N7O2
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.33
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one
• SMILES: C=C(c1nc2nc(-c3noc(=O)n3C)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C(C)(C)C
• InChI: InChI=1S/C28H41N7O2/c1-16-11-13-19(14-12-16)15-35-21-22(29-18(3)20-9-8-10-20)30-24(26-33-37-27(36)34(26)7)31-23(21)32-25(35)17(2)28(4,5)6/h16,18-20H,2,8-15H2,1,3-7H3,(H,29,30,31)/t16?,18-,19?/m1/s1
• InChIKey: JUDCHQSCGOAEOT-CUYAVPTFSA-N
• XLogP: 5.67
• TPSA: 103.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one (CID 90325539) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one is C=C(c1nc2nc(-c3noc(=O)n3C)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C(C)(C)C.

What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one?

The InChIKey is JUDCHQSCGOAEOT-CUYAVPTFSA-N. The full InChI is InChI=1S/C28H41N7O2/c1-16-11-13-19(14-12-16)15-35-21-22(29-18(3)20-9-8-10-20)30-24(26-33-37-27(36)34(26)7)31-23(21)32-25(35)17(2)28(4,5)6/h16,18-20H,2,8-15H2,1,3-7H3,(H,29,30,31)/t16?,18-,19?/m1/s1.

What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one?

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 507.68 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylbut-1-en-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 90325539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).