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

C32H34F4N8O2 — CID 134819338

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCCCC3c3cccc(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C32H34F4N8O2/c1-18(20-6-4-7-20)37-26-25-27(39-28(38-26)29-41-31(45)46-42-29)40-30(44(25)17-19-11-13-22(14-12-19)32(34,35)36)43-15-3-2-10-24(43)21-8-5-9-23(33)16-21/h5,8-9,11-14,16,18,20,24,29,42H,2-4,6-7,10,15,17H2,1H3,(H,41,45)(H,37,38,39)/t18-,24?,29?/m1/s1
InChIKeyXOPSSSHRMXCIJZ-CKXXATFTSA-N
MW638.67 g/mol
LogP6.61
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819338) has the molecular formula C32H34F4N8O2 and a molecular weight of 638.67 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819338
Molecular FormulaC32H34F4N8O2
Molecular Weight638.67 g/mol
Exact Mass638.27
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCCCC3c3cccc(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C32H34F4N8O2/c1-18(20-6-4-7-20)37-26-25-27(39-28(38-26)29-41-31(45)46-42-29)40-30(44(25)17-19-11-13-22(14-12-19)32(34,35)36)43-15-3-2-10-24(43)21-8-5-9-23(33)16-21/h5,8-9,11-14,16,18,20,24,29,42H,2-4,6-7,10,15,17H2,1H3,(H,41,45)(H,37,38,39)/t18-,24?,29?/m1/s1
InChIKeyXOPSSSHRMXCIJZ-CKXXATFTSA-N
XLogP6.61
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325218
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318932
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819635
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325630
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319920
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317711
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819622
6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123839047
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318443
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-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-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819338) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-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-[2-(3-fluorophenyl)piperidin-1-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-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is C[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCCCC3c3cccc(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is XOPSSSHRMXCIJZ-CKXXATFTSA-N. The full InChI is InChI=1S/C32H34F4N8O2/c1-18(20-6-4-7-20)37-26-25-27(39-28(38-26)29-41-31(45)46-42-29)40-30(44(25)17-19-11-13-22(14-12-19)32(34,35)36)43-15-3-2-10-24(43)21-8-5-9-23(33)16-21/h5,8-9,11-14,16,18,20,24,29,42H,2-4,6-7,10,15,17H2,1H3,(H,41,45)(H,37,38,39)/t18-,24?,29?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 638.67 g/mol, XLogP of 6.61, 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-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).