4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide

C133H147N31O9Si — CID 157093027

IUPAC4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4cccnc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3N=CC4)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4COCC[Si](C)(C)C)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C37H46N8O3Si.2C32H34N8O2.C32H33N7O2/c1-26-7-8-29(36(46)40-31-10-9-30(27(2)21-31)23-44-17-15-43(3)16-18-44)22-32(26)48-37-33-35(41-34(42-37)28-11-13-38-14-12-28)45(24-39-33)25-47-19-20-49(4,5)6;1-21-5-6-24(31(41)35-26-8-7-25(22(2)17-26)19-40-15-13-38(3)14-16-40)18-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)23-9-11-33-12-10-23;1-21-7-8-23(31(41)35-26-10-9-25(22(2)16-26)19-40-14-12-38(3)13-15-40)17-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)24-6-5-11-33-18-24;1-21-4-5-24(31(40)35-26-7-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-28(21)41-32-29-27(10-13-34-29)36-30(37-32)23-8-11-33-12-9-23/h7-14,21-22,24H,15-20,23,25H2,1-6H3,(H,40,46);5-12,17-18,20H,13-16,19H2,1-4H3,(H,35,41);5-11,16-18,20H,12-15,19H2,1-4H3,(H,35,41);4-9,11-13,18-19H,10,14-17,20H2,1-3H3,(H,35,40)
InChIKeyAEWSAQKBDRABNQ-UHFFFAOYSA-N
MW2351.93 g/mol
LogP21.48
Rot. Bonds33

About 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide (PubChem CID 157093027) has the molecular formula C133H147N31O9Si and a molecular weight of 2351.93 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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 Name4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide
PubChem CID157093027
Molecular FormulaC133H147N31O9Si
Molecular Weight2351.93 g/mol
Exact Mass2350.18
IUPAC Name4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4cccnc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3N=CC4)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4COCC[Si](C)(C)C)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C37H46N8O3Si.2C32H34N8O2.C32H33N7O2/c1-26-7-8-29(36(46)40-31-10-9-30(27(2)21-31)23-44-17-15-43(3)16-18-44)22-32(26)48-37-33-35(41-34(42-37)28-11-13-38-14-12-28)45(24-39-33)25-47-19-20-49(4,5)6;1-21-5-6-24(31(41)35-26-8-7-25(22(2)17-26)19-40-15-13-38(3)14-16-40)18-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)23-9-11-33-12-10-23;1-21-7-8-23(31(41)35-26-10-9-25(22(2)16-26)19-40-14-12-38(3)13-15-40)17-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)24-6-5-11-33-18-24;1-21-4-5-24(31(40)35-26-7-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-28(21)41-32-29-27(10-13-34-29)36-30(37-32)23-8-11-33-12-9-23/h7-14,21-22,24H,15-20,23,25H2,1-6H3,(H,40,46);5-12,17-18,20H,13-16,19H2,1-4H3,(H,35,41);5-11,16-18,20H,12-15,19H2,1-4H3,(H,35,41);4-9,11-13,18-19H,10,14-17,20H2,1-3H3,(H,35,40)
InChIKeyAEWSAQKBDRABNQ-UHFFFAOYSA-N
XLogP21.48
TPSA408.97 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002351.93
LogP ≤ 521.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide (CID 157093027) is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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)c2ccc(C)c(Oc3nc(-c4cccnc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3N=CC4)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4COCC[Si](C)(C)C)c2)ccc1CN1CCN(C)CC1.
What is the InChIKey of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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 AEWSAQKBDRABNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O3Si.2C32H34N8O2.C32H33N7O2/c1-26-7-8-29(36(46)40-31-10-9-30(27(2)21-31)23-44-17-15-43(3)16-18-44)22-32(26)48-37-33-35(41-34(42-37)28-11-13-38-14-12-28)45(24-39-33)25-47-19-20-49(4,5)6;1-21-5-6-24(31(41)35-26-8-7-25(22(2)17-26)19-40-15-13-38(3)14-16-40)18-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)23-9-11-33-12-10-23;1-21-7-8-23(31(41)35-26-10-9-25(22(2)16-26)19-40-14-12-38(3)13-15-40)17-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)24-6-5-11-33-18-24;1-21-4-5-24(31(40)35-26-7-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-28(21)41-32-29-27(10-13-34-29)36-30(37-32)23-8-11-33-12-9-23/h7-14,21-22,24H,15-20,23,25H2,1-6H3,(H,40,46);5-12,17-18,20H,13-16,19H2,1-4H3,(H,35,41);5-11,16-18,20H,12-15,19H2,1-4H3,(H,35,41);4-9,11-13,18-19H,10,14-17,20H2,1-3H3,(H,35,40).
What are the key properties of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide?
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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 2351.93 g/mol, XLogP of 21.48, 33 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-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;4-methyl-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 157093027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).