8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione

C143H154F9N29O28S — CID 162027420

About 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione

8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione (PubChem CID 162027420) has the molecular formula C143H154F9N29O28S and a molecular weight of 2930.03 g/mol. Its IUPAC name is 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione
• PubChem CID: 162027420
• Molecular Formula: C143H154F9N29O28S
• Molecular Weight: 2930.03 g/mol
• Exact Mass: 2928.11
• IUPAC Name: 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione
• SMILES: CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(F)cn2)n(C)c1=O.CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.CCCS(=O)(=O)c1nc2c(c(=O)n(CCC(C)O)c(=O)n2C)n1Cc1ccc(C)cc1.Cc1ccc(Cn2c(Oc3ccc(C)nc3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)cc1.Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(OC(C)(F)F)c1)n2Cc1ccc(C#N)cc1
• InChI: InChI=1S/C25H27F2N5O5.C25H23F2N5O4.C24H24F3N5O5.C24H25F2N5O5.C24H27N5O4.C21H28N4O5S/c1-15-8-9-17(28-13-15)14-32-20-21(30(4)24(35)31(22(20)34)11-10-16(2)33)29-23(32)36-18-6-5-7-19(12-18)37-25(3,26)27;1-25(26,27)36-19-6-3-5-18(13-19)21-29-22-20(23(34)31(11-4-12-33)24(35)30(22)2)32(21)15-17-9-7-16(14-28)8-10-17;1-14(33)9-10-31-21(34)19-20(30(3)23(31)35)29-22(32(19)13-16-8-7-15(25)12-28-16)36-17-5-4-6-18(11-17)37-24(2,26)27;1-15(32)10-12-30-21(33)19-20(29(3)23(30)34)28-22(31(19)14-16-7-4-5-11-27-16)35-17-8-6-9-18(13-17)36-24(2,25)26;1-15-5-8-18(9-6-15)14-29-20-21(26-23(29)33-19-10-7-16(2)25-13-19)27(4)24(32)28(22(20)31)12-11-17(3)30;1-5-12-31(29,30)20-22-18-17(25(20)13-16-8-6-14(2)7-9-16)19(27)24(11-10-15(3)26)21(28)23(18)4/h5-9,12-13,16,33H,10-11,14H2,1-4H3;3,5-10,13,33H,4,11-12,15H2,1-2H3;4-8,11-12,14,33H,9-10,13H2,1-3H3;4-9,11,13,15,32H,10,12,14H2,1-3H3;5-10,13,17,30H,11-12,14H2,1-4H3;6-9,15,26H,5,10-13H2,1-4H3
• InChIKey: YVOJLHWFVXAPKL-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 675.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 57
• Rotatable Bonds: 50
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2930.03
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

The IUPAC name of 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione (CID 162027420) is 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione.

What is the SMILES notation for 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

The canonical SMILES for 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione is CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(F)cn2)n(C)c1=O.CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.CCCS(=O)(=O)c1nc2c(c(=O)n(CCC(C)O)c(=O)n2C)n1Cc1ccc(C)cc1.Cc1ccc(Cn2c(Oc3ccc(C)nc3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)cc1.Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(OC(C)(F)F)c1)n2Cc1ccc(C#N)cc1.

What is the InChIKey of 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

The InChIKey is YVOJLHWFVXAPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O5.C25H23F2N5O4.C24H24F3N5O5.C24H25F2N5O5.C24H27N5O4.C21H28N4O5S/c1-15-8-9-17(28-13-15)14-32-20-21(30(4)24(35)31(22(20)34)11-10-16(2)33)29-23(32)36-18-6-5-7-19(12-18)37-25(3,26)27;1-25(26,27)36-19-6-3-5-18(13-19)21-29-22-20(23(34)31(11-4-12-33)24(35)30(22)2)32(21)15-17-9-7-16(14-28)8-10-17;1-14(33)9-10-31-21(34)19-20(30(3)23(31)35)29-22(32(19)13-16-8-7-15(25)12-28-16)36-17-5-4-6-18(11-17)37-24(2,26)27;1-15(32)10-12-30-21(33)19-20(29(3)23(30)34)28-22(31(19)14-16-7-4-5-11-27-16)35-17-8-6-9-18(13-17)36-24(2,25)26;1-15-5-8-18(9-6-15)14-29-20-21(26-23(29)33-19-10-7-16(2)25-13-19)27(4)24(32)28(22(20)31)12-11-17(3)30;1-5-12-31(29,30)20-22-18-17(25(20)13-16-8-6-14(2)7-9-16)19(27)24(11-10-15(3)26)21(28)23(18)4/h5-9,12-13,16,33H,10-11,14H2,1-4H3;3,5-10,13,33H,4,11-12,15H2,1-2H3;4-8,11-12,14,33H,9-10,13H2,1-3H3;4-9,11,13,15,32H,10,12,14H2,1-3H3;5-10,13,17,30H,11-12,14H2,1-4H3;6-9,15,26H,5,10-13H2,1-4H3.

What are the key properties of 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione has a molecular weight of 2930.03 g/mol, XLogP of 15.72, 50 rotatable bonds, 6 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione;4-[[8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;1-(3-hydroxybutyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione is sourced from PubChem (CID 162027420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).