7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione

C105H113BrCl3F2N23O14 — CID 158658071

About 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 158658071) has the molecular formula C105H113BrCl3F2N23O14 and a molecular weight of 2145.46 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 158658071
• Molecular Formula: C105H113BrCl3F2N23O14
• Molecular Weight: 2145.46 g/mol
• Exact Mass: 2141.71
• IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
• SMILES: CCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCN(CC)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cc1ccc(Cn2c(Oc3ccccc3C)nc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C24H26ClN5O3.C22H19ClF2N4O3.C22H22N4O3.C20H26ClN5O2.C17H20BrN5O3/c1-5-29(6-2)18-8-7-9-19(14-18)33-23-26-21-20(22(31)28(4)24(32)27(21)3)30(23)15-16-10-12-17(25)13-11-16;1-22(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;1-14-9-11-16(12-10-14)13-26-18-19(24(3)22(28)25(4)20(18)27)23-21(26)29-17-8-6-5-7-15(17)2;1-4-5-6-7-11-22-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)13-14-9-8-10-15(21)12-14;1-21-14-13(15(24)22(2)17(21)25)23(16(20-14)19-7-8-26-3)10-11-5-4-6-12(18)9-11/h7-14H,5-6,15H2,1-4H3;4-11H,12H2,1-3H3;5-12H,13H2,1-4H3;8-10,12H,4-7,11,13H2,1-3H3,(H,22,23);4-6,9H,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: ICKBNJQGFUWWQK-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 373.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2145.46
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 158658071) is 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione is CCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCN(CC)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cc1ccc(Cn2c(Oc3ccccc3C)nc3c2c(=O)n(C)c(=O)n3C)cc1.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]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione?

The InChIKey is ICKBNJQGFUWWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3.C22H19ClF2N4O3.C22H22N4O3.C20H26ClN5O2.C17H20BrN5O3/c1-5-29(6-2)18-8-7-9-19(14-18)33-23-26-21-20(22(31)28(4)24(32)27(21)3)30(23)15-16-10-12-17(25)13-11-16;1-22(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;1-14-9-11-16(12-10-14)13-26-18-19(24(3)22(28)25(4)20(18)27)23-21(26)29-17-8-6-5-7-15(17)2;1-4-5-6-7-11-22-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)13-14-9-8-10-15(21)12-14;1-21-14-13(15(24)22(2)17(21)25)23(16(20-14)19-7-8-26-3)10-11-5-4-6-12(18)9-11/h7-14H,5-6,15H2,1-4H3;4-11H,12H2,1-3H3;5-12H,13H2,1-4H3;8-10,12H,4-7,11,13H2,1-3H3,(H,22,23);4-6,9H,7-8,10H2,1-3H3,(H,19,20).

What are the key properties of 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione?

7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 2145.46 g/mol, XLogP of 15.13, 30 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-8-(2-methoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(diethylamino)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-8-(2-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 158658071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).