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

C27H33F3N8O3 — CID 134819314

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819314) has the molecular formula C27H33F3N8O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819314
• Molecular Formula: C27H33F3N8O3
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.26
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: C[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOCC3(C)C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C27H33F3N8O3/c1-15(17-5-4-6-17)31-20-19-21(33-22(32-20)23-35-25(39)41-36-23)34-24(38-11-12-40-14-26(38,2)3)37(19)13-16-7-9-18(10-8-16)27(28,29)30/h7-10,15,17,23,36H,4-6,11-14H2,1-3H3,(H,35,39)(H,31,32,33)/t15-,23?/m1/s1
• InChIKey: YJNYOTJZRMKMGF-NKTHEXPSSA-N
• XLogP: 4.35
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819314) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is C[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOCC3(C)C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

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

The InChIKey is YJNYOTJZRMKMGF-NKTHEXPSSA-N. The full InChI is InChI=1S/C27H33F3N8O3/c1-15(17-5-4-6-17)31-20-19-21(33-22(32-20)23-35-25(39)41-36-23)34-24(38-11-12-40-14-26(38,2)3)37(19)13-16-7-9-18(10-8-16)27(28,29)30/h7-10,15,17,23,36H,4-6,11-14H2,1-3H3,(H,35,39)(H,31,32,33)/t15-,23?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 574.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,3-dimethylmorpholin-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).