7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione

C118H117BrF6N24O17S2 — CID 157320396

About 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione

7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione (PubChem CID 157320396) has the molecular formula C118H117BrF6N24O17S2 and a molecular weight of 2401.41 g/mol. Its IUPAC name is 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione
• PubChem CID: 157320396
• Molecular Formula: C118H117BrF6N24O17S2
• Molecular Weight: 2401.41 g/mol
• Exact Mass: 2398.76
• IUPAC Name: 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione
• SMILES: CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C(C)=O)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(C)=O)c2)n1.CN(C)Cc1cccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)c1.CN(c1cccc(C(C)(F)F)c1)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2ccc3ccccc3c2)n(C)c1=O
• InChI: InChI=1S/C26H22F2N4O3.C25H27F2N5O4.C23H22BrF2N5O2.2C22H23N5O4S/c1-26(27,28)19-9-6-10-20(14-19)35-24-29-22-21(23(33)31(3)25(34)30(22)2)32(24)15-16-11-12-17-7-4-5-8-18(17)13-16;1-25(26,27)36-19-11-7-10-18(13-19)35-23-28-21-20(22(33)31(5)24(34)30(21)4)32(23)15-17-9-6-8-16(12-17)14-29(2)3;1-23(25,26)15-8-6-10-17(12-15)28(2)21-27-19-18(20(32)30(4)22(33)29(19)3)31(21)13-14-7-5-9-16(24)11-14;1-5-16-11-31-17(23-16)12-32-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)10-14-6-8-15(9-7-14)13(2)28;1-5-16-11-31-17(23-16)12-32-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)10-14-7-6-8-15(9-14)13(2)28/h4-14H,15H2,1-3H3;6-13H,14-15H2,1-5H3;5-12H,13H2,1-4H3;2*6-9,11H,5,10,12H2,1-4H3
• InChIKey: BECBHRGSEOYXHO-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 429.47 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2401.41
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione?

The IUPAC name of 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione (CID 157320396) is 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione.

What is the SMILES notation for 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione?

The canonical SMILES for 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione is CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C(C)=O)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(C)=O)c2)n1.CN(C)Cc1cccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)c1.CN(c1cccc(C(C)(F)F)c1)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2ccc3ccccc3c2)n(C)c1=O.

What is the InChIKey of 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione?

The InChIKey is BECBHRGSEOYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3.C25H27F2N5O4.C23H22BrF2N5O2.2C22H23N5O4S/c1-26(27,28)19-9-6-10-20(14-19)35-24-29-22-21(23(33)31(3)25(34)30(22)2)32(24)15-16-11-12-17-7-4-5-8-18(17)13-16;1-25(26,27)36-19-11-7-10-18(13-19)35-23-28-21-20(22(33)31(5)24(34)30(21)4)32(23)15-17-9-6-8-16(12-17)14-29(2)3;1-23(25,26)15-8-6-10-17(12-15)28(2)21-27-19-18(20(32)30(4)22(33)29(19)3)31(21)13-14-7-5-9-16(24)11-14;1-5-16-11-31-17(23-16)12-32-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)10-14-6-8-15(9-7-14)13(2)28;1-5-16-11-31-17(23-16)12-32-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)10-14-7-6-8-15(9-14)13(2)28/h4-14H,15H2,1-3H3;6-13H,14-15H2,1-5H3;5-12H,13H2,1-4H3;2*6-9,11H,5,10,12H2,1-4H3.

What are the key properties of 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione?

7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione has a molecular weight of 2401.41 g/mol, XLogP of 17.05, 32 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(4-acetylphenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethyl)-N-methylanilino]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 157320396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).