3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C27H35N9O2S — CID 137153010

About 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137153010) has the molecular formula C27H35N9O2S and a molecular weight of 549.71 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137153010
• Molecular Formula: C27H35N9O2S
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=C(C1CCC(C)CC1)n1c(N(C)Cc2cscn2)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21
• InChI: InChI=1S/C27H35N9O2S/c1-15-8-10-19(11-9-15)17(3)36-21-22(29-16(2)18-6-5-7-18)30-24(25-33-27(37)38-34-25)31-23(21)32-26(36)35(4)12-20-13-39-14-28-20/h13-16,18-19H,3,5-12H2,1-2,4H3,(H,29,30,31)(H,33,34,37)
• InChIKey: JPECYIYMOAHAQZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137153010) is 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=C(C1CCC(C)CC1)n1c(N(C)Cc2cscn2)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21.

What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JPECYIYMOAHAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2S/c1-15-8-10-19(11-9-15)17(3)36-21-22(29-16(2)18-6-5-7-18)30-24(25-33-27(37)38-34-25)31-23(21)32-26(36)35(4)12-20-13-39-14-28-20/h13-16,18-19H,3,5-12H2,1-2,4H3,(H,29,30,31)(H,33,34,37).

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

3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 549.71 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137153010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).