7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione

C141H145Cl2F11N24O25S — CID 160730369

About 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione

7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 160730369) has the molecular formula C141H145Cl2F11N24O25S and a molecular weight of 2887.80 g/mol. Its IUPAC name is 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione
• PubChem CID: 160730369
• Molecular Formula: C141H145Cl2F11N24O25S
• Molecular Weight: 2887.80 g/mol
• Exact Mass: 2884.97
• IUPAC Name: 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione
• SMILES: CC(C)c1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.CCCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccc(Cl)cc1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1C(F)(F)F.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1C(F)(F)F.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1C(F)(F)F.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(C)(F)F)c1)n2Cc1ccccc1
• InChI: InChI=1S/C25H28N4O4.C24H22ClF3N4O4.2C24H23F3N4O4.C24H24F2N4O4.C20H25ClN4O5S/c1-17(2)19-10-12-20(13-11-19)33-24-26-22-21(29(24)16-18-8-5-4-6-9-18)23(31)28(14-7-15-30)25(32)27(22)3;1-14-4-9-17(12-18(14)24(26,27)28)36-22-29-20-19(32(22)13-15-5-7-16(25)8-6-15)21(34)31(10-3-11-33)23(35)30(20)2;2*1-15-9-10-17(13-18(15)24(25,26)27)35-22-28-20-19(31(22)14-16-7-4-3-5-8-16)21(33)30(11-6-12-32)23(34)29(20)2;1-24(25,26)17-10-6-11-18(14-17)34-22-27-20-19(30(22)15-16-8-4-3-5-9-16)21(32)29(12-7-13-31)23(33)28(20)2;1-3-12-31(29,30)19-22-17-16(25(19)13-14-6-8-15(21)9-7-14)18(27)24(10-5-11-26)20(28)23(17)4-2/h4-6,8-13,17,30H,7,14-16H2,1-3H3;4-9,12,33H,3,10-11,13H2,1-2H3;2*3-5,7-10,13,32H,6,11-12,14H2,1-2H3;3-6,8-11,14,31H,7,12-13,15H2,1-2H3;6-9,26H,3-5,10-13H2,1-2H3
• InChIKey: RUGGQQVLVSKXKO-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 572.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 46
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2887.80
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione?

The IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 160730369) is 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione is CC(C)c1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.CCCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccc(Cl)cc1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1C(F)(F)F.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1C(F)(F)F.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1C(F)(F)F.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(C(C)(F)F)c1)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione?

The InChIKey is RUGGQQVLVSKXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4.C24H22ClF3N4O4.2C24H23F3N4O4.C24H24F2N4O4.C20H25ClN4O5S/c1-17(2)19-10-12-20(13-11-19)33-24-26-22-21(29(24)16-18-8-5-4-6-9-18)23(31)28(14-7-15-30)25(32)27(22)3;1-14-4-9-17(12-18(14)24(26,27)28)36-22-29-20-19(32(22)13-15-5-7-16(25)8-6-15)21(34)31(10-3-11-33)23(35)30(20)2;2*1-15-9-10-17(13-18(15)24(25,26)27)35-22-28-20-19(31(22)14-16-7-4-3-5-8-16)21(33)30(11-6-12-32)23(34)29(20)2;1-24(25,26)17-10-6-11-18(14-17)34-22-27-20-19(30(22)15-16-8-4-3-5-9-16)21(32)29(12-7-13-31)23(33)28(20)2;1-3-12-31(29,30)19-22-17-16(25(19)13-14-6-8-15(21)9-7-14)18(27)24(10-5-11-26)20(28)23(17)4-2/h4-6,8-13,17,30H,7,14-16H2,1-3H3;4-9,12,33H,3,10-11,13H2,1-2H3;2*3-5,7-10,13,32H,6,11-12,14H2,1-2H3;3-6,8-11,14,31H,7,12-13,15H2,1-2H3;6-9,26H,3-5,10-13H2,1-2H3.

What are the key properties of 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione?

7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 2887.80 g/mol, XLogP of 19.12, 46 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[3-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione);7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-methyl-3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 160730369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).