7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

C102H110Br2ClF2N21O16 — CID 158966957

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (PubChem CID 158966957) has the molecular formula C102H110Br2ClF2N21O16 and a molecular weight of 2119.39 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• PubChem CID: 158966957
• Molecular Formula: C102H110Br2ClF2N21O16
• Molecular Weight: 2119.39 g/mol
• Exact Mass: 2115.65
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• SMILES: C#Cc1ccc(Cn2c(CCOCCC)nc3c2c(=O)n(C)c(=O)n3C)cc1.CC(=O)C(C)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(=O)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C#N)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C22H19ClF2N4O3.C21H24N4O3.C20H23BrN4O4.C20H23N5O3.C19H21BrN4O3/c1-22(24,25)14-5-4-6-16(11-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-5-12-28-13-11-17-22-19-18(20(26)24(4)21(27)23(19)3)25(17)14-16-9-7-15(6-2)8-10-16;1-4-6-15(26)9-10-29-19-22-17-16(18(27)24(3)20(28)23(17)2)25(19)12-13-7-5-8-14(21)11-13;1-4-9-28-10-8-16-22-18-17(19(26)24(3)20(27)23(18)2)25(16)13-15-7-5-6-14(11-15)12-21;1-11(12(2)25)8-15-21-17-16(18(26)23(4)19(27)22(17)3)24(15)10-13-6-5-7-14(20)9-13/h4-11H,12H2,1-3H3;2,7-10H,5,11-14H2,1,3-4H3;5,7-8,11H,4,6,9-10,12H2,1-3H3;5-7,11H,4,8-10,13H2,1-3H3;5-7,9,11H,8,10H2,1-4H3
• InChIKey: JNICLDJYOBTDQI-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 403.95 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.39
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (CID 158966957) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is C#Cc1ccc(Cn2c(CCOCCC)nc3c2c(=O)n(C)c(=O)n3C)cc1.CC(=O)C(C)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(=O)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C#N)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The InChIKey is JNICLDJYOBTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3.C21H24N4O3.C20H23BrN4O4.C20H23N5O3.C19H21BrN4O3/c1-22(24,25)14-5-4-6-16(11-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-5-12-28-13-11-17-22-19-18(20(26)24(4)21(27)23(19)3)25(17)14-16-9-7-15(6-2)8-10-16;1-4-6-15(26)9-10-29-19-22-17-16(18(27)24(3)20(28)23(17)2)25(19)12-13-7-5-8-14(21)11-13;1-4-9-28-10-8-16-22-18-17(19(26)24(3)20(27)23(18)2)25(16)13-15-7-5-6-14(11-15)12-21;1-11(12(2)25)8-15-21-17-16(18(26)23(4)19(27)22(17)3)24(15)10-13-6-5-7-14(20)9-13/h4-11H,12H2,1-3H3;2,7-10H,5,11-14H2,1,3-4H3;5,7-8,11H,4,6,9-10,12H2,1-3H3;5-7,11H,4,8-10,13H2,1-3H3;5-7,9,11H,8,10H2,1-4H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 2119.39 g/mol, XLogP of 11.19, 32 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxobutyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-oxohexoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzonitrile;7-[(4-ethynylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 158966957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).