8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione

C98H95Cl5F7N17O13 — CID 162260972

About 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione

8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione (PubChem CID 162260972) has the molecular formula C98H95Cl5F7N17O13 and a molecular weight of 2029.19 g/mol. Its IUPAC name is 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione
• PubChem CID: 162260972
• Molecular Formula: C98H95Cl5F7N17O13
• Molecular Weight: 2029.19 g/mol
• Exact Mass: 2025.56
• IUPAC Name: 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(Oc3cc(C(C)(F)F)cc(C(F)(F)F)c3)n2CCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2CCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(C)(F)F)c3)n2CCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(CN4CCOCC4)c3)n2CCc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C26H28ClN5O4.C25H27ClN4O3.C24H20ClF5N4O3.C23H20Cl2F2N4O3/c1-29-23-22(24(33)30(2)26(29)34)32(11-10-18-6-8-20(27)9-7-18)25(28-23)36-21-5-3-4-19(16-21)17-31-12-14-35-15-13-31;1-25(2,3)17-8-12-19(13-9-17)33-23-27-21-20(22(31)29(5)24(32)28(21)4)30(23)15-14-16-6-10-18(26)11-7-16;1-23(26,27)14-10-15(24(28,29)30)12-17(11-14)37-21-31-19-18(20(35)33(3)22(36)32(19)2)34(21)9-8-13-4-6-16(25)7-5-13;1-23(26,27)16-12-15(8-9-17(16)25)34-21-28-19-18(20(32)30(3)22(33)29(19)2)31(21)11-10-13-4-6-14(24)7-5-13/h3-9,16H,10-15,17H2,1-2H3;6-13H,14-15H2,1-5H3;4-7,10-12H,8-9H2,1-3H3;4-9,12H,10-11H2,1-3H3
• InChIKey: ZZGBJFMJFLVPRX-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 296.67 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.19
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione?

The IUPAC name of 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione (CID 162260972) is 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione.

What is the SMILES notation for 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione?

The canonical SMILES for 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cc(C(C)(F)F)cc(C(F)(F)F)c3)n2CCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2CCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(C)(F)F)c3)n2CCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(CN4CCOCC4)c3)n2CCc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione?

The InChIKey is ZZGBJFMJFLVPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4.C25H27ClN4O3.C24H20ClF5N4O3.C23H20Cl2F2N4O3/c1-29-23-22(24(33)30(2)26(29)34)32(11-10-18-6-8-20(27)9-7-18)25(28-23)36-21-5-3-4-19(16-21)17-31-12-14-35-15-13-31;1-25(2,3)17-8-12-19(13-9-17)33-23-27-21-20(22(31)29(5)24(32)28(21)4)30(23)15-14-16-6-10-18(26)11-7-16;1-23(26,27)14-10-15(24(28,29)30)12-17(11-14)37-21-31-19-18(20(35)33(3)22(36)32(19)2)34(21)9-8-13-4-6-16(25)7-5-13;1-23(26,27)16-12-15(8-9-17(16)25)34-21-28-19-18(20(32)30(3)22(33)29(19)2)31(21)11-10-13-4-6-14(24)7-5-13/h3-9,16H,10-15,17H2,1-2H3;6-13H,14-15H2,1-5H3;4-7,10-12H,8-9H2,1-3H3;4-9,12H,10-11H2,1-3H3.

What are the key properties of 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione?

8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione has a molecular weight of 2029.19 g/mol, XLogP of 17.51, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenoxy)-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-8-[3-(morpholin-4-ylmethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 162260972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).