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

C32H50N8O2 — CID 134819341

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819341) has the molecular formula C32H50N8O2 and a molecular weight of 578.81 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819341
• Molecular Formula: C32H50N8O2
• Molecular Weight: 578.81 g/mol
• Exact Mass: 578.41
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(N3CCCCC3C3CCCCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C32H50N8O2/c1-20-14-16-22(17-15-20)19-40-26-27(33-21(2)23-11-8-12-23)34-29(30-37-32(41)42-38-30)35-28(26)36-31(40)39-18-7-6-13-25(39)24-9-4-3-5-10-24/h20-25,30,38H,3-19H2,1-2H3,(H,37,41)(H,33,34,35)/t20?,21-,22?,25?,30?/m1/s1
• InChIKey: WUMIEKLWWWBYND-FQTWNVRSSA-N
• XLogP: 6.44
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.81
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819341) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCCCC3C3CCCCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.

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

The InChIKey is WUMIEKLWWWBYND-FQTWNVRSSA-N. The full InChI is InChI=1S/C32H50N8O2/c1-20-14-16-22(17-15-20)19-40-26-27(33-21(2)23-11-8-12-23)34-29(30-37-32(41)42-38-30)35-28(26)36-31(40)39-18-7-6-13-25(39)24-9-4-3-5-10-24/h20-25,30,38H,3-19H2,1-2H3,(H,37,41)(H,33,34,35)/t20?,21-,22?,25?,30?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 578.81 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).