8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione

C110H97Br5F2N20O17 — CID 161345902

IUPAC8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESC#Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C23H23BrN4O3.C22H19BrF2N4O4.C22H19BrN4O4.C22H17BrN4O3.C21H19BrN4O3/c1-4-7-15-8-6-11-18(13-15)31-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)14-16-9-5-10-17(24)12-16;1-22(24,25)33-16-9-5-8-15(11-16)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-6-4-7-14(23)10-13;1-13(28)15-7-5-9-17(11-15)31-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)12-14-6-4-8-16(23)10-14;1-4-14-7-6-10-17(12-14)30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)13-15-8-5-9-16(23)11-15;1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14/h5-6,8-13H,4,7,14H2,1-3H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;1,5-12H,13H2,2-3H3;4-11H,12H2,1-3H3
InChIKeyVNHABDCAWLXGAF-UHFFFAOYSA-N
MW2408.62 g/mol
LogP17.62
Rot. Bonds25

About 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione

8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 161345902) has the molecular formula C110H97Br5F2N20O17 and a molecular weight of 2408.62 g/mol. Its IUPAC name is 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID161345902
Molecular FormulaC110H97Br5F2N20O17
Molecular Weight2408.62 g/mol
Exact Mass2402.32
IUPAC Name8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESC#Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C23H23BrN4O3.C22H19BrF2N4O4.C22H19BrN4O4.C22H17BrN4O3.C21H19BrN4O3/c1-4-7-15-8-6-11-18(13-15)31-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)14-16-9-5-10-17(24)12-16;1-22(24,25)33-16-9-5-8-15(11-16)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-6-4-7-14(23)10-13;1-13(28)15-7-5-9-17(11-15)31-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)12-14-6-4-8-16(23)10-14;1-4-14-7-6-10-17(12-14)30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)13-15-8-5-9-16(23)11-15;1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14/h5-6,8-13H,4,7,14H2,1-3H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;1,5-12H,13H2,2-3H3;4-11H,12H2,1-3H3
InChIKeyVNHABDCAWLXGAF-UHFFFAOYSA-N
XLogP17.62
TPSA381.55 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds25
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002408.62
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(3-Acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 159088920
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate
CID 159794392
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
CID 161276380

Frequently Asked Questions

What is the IUPAC name of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione (CID 161345902) is 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione is C#Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is VNHABDCAWLXGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3.C22H19BrF2N4O4.C22H19BrN4O4.C22H17BrN4O3.C21H19BrN4O3/c1-4-7-15-8-6-11-18(13-15)31-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)14-16-9-5-10-17(24)12-16;1-22(24,25)33-16-9-5-8-15(11-16)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-6-4-7-14(23)10-13;1-13(28)15-7-5-9-17(11-15)31-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)12-14-6-4-8-16(23)10-14;1-4-14-7-6-10-17(12-14)30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)13-15-8-5-9-16(23)11-15;1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14/h5-6,8-13H,4,7,14H2,1-3H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;1,5-12H,13H2,2-3H3;4-11H,12H2,1-3H3.
What are the key properties of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione?
8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 2408.62 g/mol, XLogP of 17.62, 25 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-ethynylphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 161345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).