7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C107H99Cl4F7N22O16S2 — CID 159932725

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 159932725) has the molecular formula C107H99Cl4F7N22O16S2 and a molecular weight of 2288.04 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 159932725
• Molecular Formula: C107H99Cl4F7N22O16S2
• Molecular Weight: 2288.04 g/mol
• Exact Mass: 2284.57
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(F)c2)n1.Cn1c(=O)c2c(nc(OCc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(C(C)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C23H21ClF2N4O3.C22H19ClF2N4O4.C22H19ClF2N4O3.C20H20ClN5O3S.C20H20FN5O3S/c1-23(25,26)16-6-4-5-15(11-16)13-33-21-27-19-18(20(31)29(3)22(32)28(19)2)30(21)12-14-7-9-17(24)10-8-14;1-22(24,25)33-16-6-4-5-15(11-16)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-14(23)10-8-13;1-22(24,25)14-6-10-16(11-7-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-4-8-15(23)9-5-13;1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-5-7-13(21)8-6-12;1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-6-5-7-13(21)8-12/h4-11H,12-13H2,1-3H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;2*5-8,10H,4,9,11H2,1-3H3
• InChIKey: NZVUTHHNLARHLP-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 398.08 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 29
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2288.04
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 159932725) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(F)c2)n1.Cn1c(=O)c2c(nc(OCc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(C(C)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is NZVUTHHNLARHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3.C22H19ClF2N4O4.C22H19ClF2N4O3.C20H20ClN5O3S.C20H20FN5O3S/c1-23(25,26)16-6-4-5-15(11-16)13-33-21-27-19-18(20(31)29(3)22(32)28(19)2)30(21)12-14-7-9-17(24)10-8-14;1-22(24,25)33-16-6-4-5-15(11-16)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-14(23)10-8-13;1-22(24,25)14-6-10-16(11-7-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-4-8-15(23)9-5-13;1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-5-7-13(21)8-6-12;1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-6-5-7-13(21)8-12/h4-11H,12-13H2,1-3H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;2*5-8,10H,4,9,11H2,1-3H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 2288.04 g/mol, XLogP of 17.23, 29 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethyl)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 159932725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).