1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione

C136H170ClF3N42O16 — CID 158059386

About 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 158059386) has the molecular formula C136H170ClF3N42O16 and a molecular weight of 2741.58 g/mol. Its IUPAC name is 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 158059386
• Molecular Formula: C136H170ClF3N42O16
• Molecular Weight: 2741.58 g/mol
• Exact Mass: 2739.34
• IUPAC Name: 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione
• SMILES: CCOc1cccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.COc1ccccc1N1CCN(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.Cc1cc(Cl)cc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c(C)c1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1C.Cn1cnc2c1c(=O)n(CN1CCN(c3cccc(C(F)(F)F)c3)CC1)c(=O)n2C
• InChI: InChI=1S/C20H26N6O3.2C20H26N6O2.C19H23ClN6O2.C19H21F3N6O2.C19H24N6O3.C19H24N6O2/c1-4-29-16-7-5-6-15(12-16)25-10-8-24(9-11-25)14-26-19(27)17-18(21-13-22(17)2)23(3)20(26)28;1-14-5-6-16(11-15(14)2)25-9-7-24(8-10-25)13-26-19(27)17-18(21-12-22(17)3)23(4)20(26)28;1-14-5-6-16(15(2)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;1-13-8-14(20)10-15(9-13)25-6-4-24(5-7-25)12-26-18(27)16-17(21-11-22(16)2)23(3)19(26)28;1-24-11-23-16-15(24)17(29)28(18(30)25(16)2)12-26-6-8-27(9-7-26)14-5-3-4-13(10-14)19(20,21)22;1-21-12-20-17-16(21)18(26)25(19(27)22(17)2)13-23-8-10-24(11-9-23)14-6-4-5-7-15(14)28-3;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/h5-7,12-13H,4,8-11,14H2,1-3H3;2*5-6,11-12H,7-10,13H2,1-4H3;8-11H,4-7,12H2,1-3H3;3-5,10-11H,6-9,12H2,1-2H3;4-7,12H,8-11,13H2,1-3H3;4-7,12H,8-11,13H2,1-3H3
• InChIKey: FKLSHGSJKKQYHT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 496.56 Ų
• H-Bond Acceptors: 58
• Rotatable Bonds: 24
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2741.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione (CID 158059386) is 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione.

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

The canonical SMILES for 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione is CCOc1cccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.COc1ccccc1N1CCN(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.Cc1cc(Cl)cc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c(C)c1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1.Cc1ccc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1C.Cn1cnc2c1c(=O)n(CN1CCN(c3cccc(C(F)(F)F)c3)CC1)c(=O)n2C.

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

The InChIKey is FKLSHGSJKKQYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3.2C20H26N6O2.C19H23ClN6O2.C19H21F3N6O2.C19H24N6O3.C19H24N6O2/c1-4-29-16-7-5-6-15(12-16)25-10-8-24(9-11-25)14-26-19(27)17-18(21-13-22(17)2)23(3)20(26)28;1-14-5-6-16(11-15(14)2)25-9-7-24(8-10-25)13-26-19(27)17-18(21-12-22(17)3)23(4)20(26)28;1-14-5-6-16(15(2)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;1-13-8-14(20)10-15(9-13)25-6-4-24(5-7-25)12-26-18(27)16-17(21-11-22(16)2)23(3)19(26)28;1-24-11-23-16-15(24)17(29)28(18(30)25(16)2)12-26-6-8-27(9-7-26)14-5-3-4-13(10-14)19(20,21)22;1-21-12-20-17-16(21)18(26)25(19(27)22(17)2)13-23-8-10-24(11-9-23)14-6-4-5-7-15(14)28-3;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/h5-7,12-13H,4,8-11,14H2,1-3H3;2*5-6,11-12H,7-10,13H2,1-4H3;8-11H,4-7,12H2,1-3H3;3-5,10-11H,6-9,12H2,1-2H3;4-7,12H,8-11,13H2,1-3H3;4-7,12H,8-11,13H2,1-3H3.

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

1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 2741.58 g/mol, XLogP of 5.42, 24 rotatable bonds, 0 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3-chloro-5-methylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 158059386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).