1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione

C150H184Cl4N48O18 — CID 158946681

About 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 158946681) has the molecular formula C150H184Cl4N48O18 and a molecular weight of 3089.25 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 158946681
• Molecular Formula: C150H184Cl4N48O18
• Molecular Weight: 3089.25 g/mol
• Exact Mass: 3085.37
• IUPAC Name: 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione
• SMILES: COc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.COc1cccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.Cc1ccc(C)c(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.Cn1cnc2c1c(=O)n(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CN1CCN(c3cccc(Cl)c3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CN1CCN(c3ccccc3Cl)CC1)c(=O)n2C
• InChI: InChI=1S/C20H26N6O2.2C19H24N6O3.2C19H24N6O2.C18H20Cl2N6O2.2C18H21ClN6O2/c1-14-5-6-15(2)16(11-14)25-9-7-24(8-10-25)13-26-19(27)17-18(21-12-22(17)3)23(4)20(26)28;1-21-12-20-17-16(21)18(26)25(19(27)22(17)2)13-23-8-10-24(11-9-23)14-4-6-15(28-3)7-5-14;1-21-12-20-17-16(21)18(26)25(19(27)22(17)2)13-23-7-9-24(10-8-23)14-5-4-6-15(11-14)28-3;2*1-14-4-6-15(7-5-14)24-10-8-23(9-11-24)13-25-18(26)16-17(20-12-21(16)2)22(3)19(25)27;1-22-10-21-16-15(22)17(27)26(18(28)23(16)2)11-24-5-7-25(8-6-24)12-3-4-13(19)14(20)9-12;1-21-11-20-16-15(21)17(26)25(18(27)22(16)2)12-23-6-8-24(9-7-23)14-5-3-4-13(19)10-14;1-21-11-20-16-15(21)17(26)25(18(27)22(16)2)12-23-7-9-24(10-8-23)14-6-4-3-5-13(14)19/h5-6,11-12H,7-10,13H2,1-4H3;4-7,12H,8-11,13H2,1-3H3;4-6,11-12H,7-10,13H2,1-3H3;2*4-7,12H,8-11,13H2,1-3H3;3-4,9-10H,5-8,11H2,1-2H3;3-5,10-11H,6-9,12H2,1-2H3;3-6,11H,7-10,12H2,1-2H3
• InChIKey: JKXHSAYRKSRRKU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 564.86 Ų
• H-Bond Acceptors: 66
• Rotatable Bonds: 26
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3089.25
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	66

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione (CID 158946681) is 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione is COc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.COc1cccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.Cc1ccc(C)c(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.Cn1cnc2c1c(=O)n(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CN1CCN(c3cccc(Cl)c3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CN1CCN(c3ccccc3Cl)CC1)c(=O)n2C.

What is the InChIKey of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione?

The InChIKey is JKXHSAYRKSRRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.2C19H24N6O3.2C19H24N6O2.C18H20Cl2N6O2.2C18H21ClN6O2/c1-14-5-6-15(2)16(11-14)25-9-7-24(8-10-25)13-26-19(27)17-18(21-12-22(17)3)23(4)20(26)28;1-21-12-20-17-16(21)18(26)25(19(27)22(17)2)13-23-8-10-24(11-9-23)14-4-6-15(28-3)7-5-14;1-21-12-20-17-16(21)18(26)25(19(27)22(17)2)13-23-7-9-24(10-8-23)14-5-4-6-15(11-14)28-3;2*1-14-4-6-15(7-5-14)24-10-8-23(9-11-24)13-25-18(26)16-17(20-12-21(16)2)22(3)19(25)27;1-22-10-21-16-15(22)17(27)26(18(28)23(16)2)11-24-5-7-25(8-6-24)12-3-4-13(19)14(20)9-12;1-21-11-20-16-15(21)17(26)25(18(27)22(16)2)12-23-6-8-24(9-7-23)14-5-3-4-13(19)10-14;1-21-11-20-16-15(21)17(26)25(18(27)22(16)2)12-23-7-9-24(10-8-23)14-6-4-3-5-13(14)19/h5-6,11-12H,7-10,13H2,1-4H3;4-7,12H,8-11,13H2,1-3H3;4-6,11-12H,7-10,13H2,1-3H3;2*4-7,12H,8-11,13H2,1-3H3;3-4,9-10H,5-8,11H2,1-2H3;3-5,10-11H,6-9,12H2,1-2H3;3-6,11H,7-10,12H2,1-2H3.

What are the key properties of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione?

1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 3089.25 g/mol, XLogP of 5.57, 26 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 158946681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).