7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione

C112H101Cl5F8N20O17S2 — CID 158572081

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione (PubChem CID 158572081) has the molecular formula C112H101Cl5F8N20O17S2 and a molecular weight of 2392.55 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
• PubChem CID: 158572081
• Molecular Formula: C112H101Cl5F8N20O17S2
• Molecular Weight: 2392.55 g/mol
• Exact Mass: 2388.54
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
• SMILES: COc1cccc(Cn2c(Oc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2CCCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.Cn1c(=O)c2c(nc(S(=O)(=O)c3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Sc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C24H23ClF2N4O3.C22H18Cl2F2N4O4.C22H19ClF2N4O4S.C22H19ClF2N4O2S.C22H22N4O4/c1-24(26,27)16-7-4-8-18(14-16)34-22-28-20-19(21(32)30(3)23(33)29(20)2)31(22)13-5-6-15-9-11-17(25)12-10-15;1-22(25,26)34-14-6-4-5-13(10-14)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-7-8-15(23)16(24)9-12;1-22(24,25)14-5-4-6-16(11-14)34(32,33)20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-22(24,25)14-5-4-6-16(11-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-14-8-10-16(11-9-14)30-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)13-15-6-5-7-17(12-15)29-4/h4,7-12,14H,5-6,13H2,1-3H3;4-10H,11H2,1-3H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;5-12H,13H2,1-4H3
• InChIKey: HSEXBHUDTMNPJZ-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 389.39 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2392.55
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione (CID 158572081) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione is COc1cccc(Cn2c(Oc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2CCCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.Cn1c(=O)c2c(nc(S(=O)(=O)c3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Sc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?

The InChIKey is HSEXBHUDTMNPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3.C22H18Cl2F2N4O4.C22H19ClF2N4O4S.C22H19ClF2N4O2S.C22H22N4O4/c1-24(26,27)16-7-4-8-18(14-16)34-22-28-20-19(21(32)30(3)23(33)29(20)2)31(22)13-5-6-15-9-11-17(25)12-10-15;1-22(25,26)34-14-6-4-5-13(10-14)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-7-8-15(23)16(24)9-12;1-22(24,25)14-5-4-6-16(11-14)34(32,33)20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-22(24,25)14-5-4-6-16(11-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-14-8-10-16(11-9-14)30-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)13-15-6-5-7-17(12-15)29-4/h4,7-12,14H,5-6,13H2,1-3H3;4-10H,11H2,1-3H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;5-12H,13H2,1-4H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione has a molecular weight of 2392.55 g/mol, XLogP of 19.27, 28 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfanyl-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-1,3-dimethylpurine-2,6-dione;7-[3-(4-chlorophenyl)propyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3,4-dichlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 158572081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).