1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide

C130H141N29O9SSi — CID 158284965

About 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide (PubChem CID 158284965) has the molecular formula C130H141N29O9SSi and a molecular weight of 2313.90 g/mol. Its IUPAC name is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide.

Molecular Properties

• Compound Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide
• PubChem CID: 158284965
• Molecular Formula: C130H141N29O9SSi
• Molecular Weight: 2313.90 g/mol
• Exact Mass: 2312.10
• IUPAC Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide
• SMILES: Cc1cc(NC(=O)c2cccc(Oc3nc(-c4cccnc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4c3N=CC4)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4c3ncn4COCC[Si](C)(C)C)c2)ccc1CN1CCN(C)CC1.Cc1ccc(Oc2nc(-c3ccsc3)nc3c2ncn3C)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1
• InChI: InChI=1S/C36H44N8O3Si.C32H34N6O2S.C31H32N8O2.C31H31N7O2/c1-26-21-30(10-9-29(26)23-43-17-15-42(2)16-18-43)39-35(45)28-7-6-8-31(22-28)47-36-32-34(40-33(41-36)27-11-13-37-14-12-27)44(24-38-32)25-46-19-20-48(3,4)5;1-21-5-8-27(40-32-29-31(37(4)20-33-29)34-30(35-32)25-9-14-41-19-25)16-26(21)17-28(39)23-6-7-24(22(2)15-23)18-38-12-10-36(3)11-13-38;1-21-16-25(10-9-24(21)19-39-14-12-37(2)13-15-39)34-30(40)22-6-4-8-26(17-22)41-31-27-29(38(3)20-33-27)35-28(36-31)23-7-5-11-32-18-23;1-21-18-25(7-6-24(21)20-38-16-14-37(2)15-17-38)34-30(39)23-4-3-5-26(19-23)40-31-28-27(10-13-33-28)35-29(36-31)22-8-11-32-12-9-22/h6-14,21-22,24H,15-20,23,25H2,1-5H3,(H,39,45);5-9,14-16,19-20H,10-13,17-18H2,1-4H3;4-11,16-18,20H,12-15,19H2,1-3H3,(H,34,40);3-9,11-13,18-19H,10,14-17,20H2,1-2H3,(H,34,39)
• InChIKey: GKQZFXVQJUBXOL-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 384.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2313.90
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide?

The IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide (CID 158284965) is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide.

What is the SMILES notation for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide?

The canonical SMILES for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide is Cc1cc(NC(=O)c2cccc(Oc3nc(-c4cccnc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4c3N=CC4)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4c3ncn4COCC[Si](C)(C)C)c2)ccc1CN1CCN(C)CC1.Cc1ccc(Oc2nc(-c3ccsc3)nc3c2ncn3C)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.

What is the InChIKey of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide?

The InChIKey is GKQZFXVQJUBXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O3Si.C32H34N6O2S.C31H32N8O2.C31H31N7O2/c1-26-21-30(10-9-29(26)23-43-17-15-42(2)16-18-43)39-35(45)28-7-6-8-31(22-28)47-36-32-34(40-33(41-36)27-11-13-37-14-12-27)44(24-38-32)25-46-19-20-48(3,4)5;1-21-5-8-27(40-32-29-31(37(4)20-33-29)34-30(35-32)25-9-14-41-19-25)16-26(21)17-28(39)23-6-7-24(22(2)15-23)18-38-12-10-36(3)11-13-38;1-21-16-25(10-9-24(21)19-39-14-12-37(2)13-15-39)34-30(40)22-6-4-8-26(17-22)41-31-27-29(38(3)20-33-27)35-28(36-31)23-7-5-11-32-18-23;1-21-18-25(7-6-24(21)20-38-16-14-37(2)15-17-38)34-30(39)23-4-3-5-26(19-23)40-31-28-27(10-13-33-28)35-29(36-31)22-8-11-32-12-9-22/h6-14,21-22,24H,15-20,23,25H2,1-5H3,(H,39,45);5-9,14-16,19-20H,10-13,17-18H2,1-4H3;4-11,16-18,20H,12-15,19H2,1-3H3,(H,34,40);3-9,11-13,18-19H,10,14-17,20H2,1-2H3,(H,34,39).

What are the key properties of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide?

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide has a molecular weight of 2313.90 g/mol, XLogP of 21.40, 34 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxyphenyl]ethanone;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide is sourced from PubChem (CID 158284965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).