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

C31H32F4N8O3 — CID 134819300

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819300) has the molecular formula C31H32F4N8O3 and a molecular weight of 640.64 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819300
• Molecular Formula: C31H32F4N8O3
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.25
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: C[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1
• InChI: InChI=1S/C31H32F4N8O3/c1-17(19-8-5-9-19)36-25-24-26(38-27(37-25)28-40-30(44)46-41-28)39-29(42-12-13-45-16-23(42)20-6-3-2-4-7-20)43(24)15-18-10-11-21(22(32)14-18)31(33,34)35/h2-4,6-7,10-11,14,17,19,23,28,41H,5,8-9,12-13,15-16H2,1H3,(H,40,44)(H,36,37,38)/t17-,23?,28?/m1/s1
• InChIKey: ZVRQLQVHYNDDRO-BTZRHWHPSA-N
• XLogP: 5.45
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	5.45
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]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819300) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is C[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1.

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

The InChIKey is ZVRQLQVHYNDDRO-BTZRHWHPSA-N. The full InChI is InChI=1S/C31H32F4N8O3/c1-17(19-8-5-9-19)36-25-24-26(38-27(37-25)28-40-30(44)46-41-28)39-29(42-12-13-45-16-23(42)20-6-3-2-4-7-20)43(24)15-18-10-11-21(22(32)14-18)31(33,34)35/h2-4,6-7,10-11,14,17,19,23,28,41H,5,8-9,12-13,15-16H2,1H3,(H,40,44)(H,36,37,38)/t17-,23?,28?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 640.64 g/mol, XLogP of 5.45, 8 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]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).