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

C24H34F3N7O3 — CID 134819621

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819621) has the molecular formula C24H34F3N7O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819621
• Molecular Formula: C24H34F3N7O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(C(C)(O)C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C24H34F3N7O3/c1-12-7-9-14(10-8-12)11-34-16-17(28-13(2)15-5-4-6-15)29-19(20-32-22(35)37-33-20)30-18(16)31-21(34)23(3,36)24(25,26)27/h12-15,20,33,36H,4-11H2,1-3H3,(H,32,35)(H,28,29,30)/t12?,13-,14?,20?,23?/m1/s1
• InChIKey: VXCKUKSCCJJUCU-LTCCKSBSSA-N
• XLogP: 4.27
• TPSA: 126.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819621) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

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

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

The InChIKey is VXCKUKSCCJJUCU-LTCCKSBSSA-N. The full InChI is InChI=1S/C24H34F3N7O3/c1-12-7-9-14(10-8-12)11-34-16-17(28-13(2)15-5-4-6-15)29-19(20-32-22(35)37-33-20)30-18(16)31-21(34)23(3,36)24(25,26)27/h12-15,20,33,36H,4-11H2,1-3H3,(H,32,35)(H,28,29,30)/t12?,13-,14?,20?,23?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 525.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,1,1-trifluoro-2-hydroxypropan-2-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).