tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate

C68H72N18O12 — CID 123307197

About tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 123307197) has the molecular formula C68H72N18O12 and a molecular weight of 1333.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 123307197
• Molecular Formula: C68H72N18O12
• Molecular Weight: 1333.44 g/mol
• Exact Mass: 1332.56
• IUPAC Name: tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccc(Cn2c(=O)c3c(ncn3CC(Nc3ccc(-c4ccncc4)cc3C)OCn3c(=O)n(C)c(=O)c4c3ncn4CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4C)cc3)n(C)c2=O)cc1
• InChI: InChI=1S/C68H72N18O12/c1-40-29-45(43-23-25-69-26-24-43)15-22-50(40)75-54(97-39-86-60-57(62(90)79(9)66(86)94)82(38-72-60)33-52(87)73-46-16-19-48(20-17-46)84-28-27-80(31-41(84)2)67(95)98-68(3,4)5)35-83-37-71-59-56(83)63(91)85(65(93)77(59)7)32-42-11-13-44(14-12-42)49-21-18-47(30-51(49)96-10)74-53(88)34-81-36-70-58-55(81)61(89)78(8)64(92)76(58)6/h11-26,29-30,36-38,41,54,75H,27-28,31-35,39H2,1-10H3,(H,73,87)(H,74,88)
• InChIKey: FMGULKYJOLIEDX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 319.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.44
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate (CID 123307197) is tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate is COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccc(Cn2c(=O)c3c(ncn3CC(Nc3ccc(-c4ccncc4)cc3C)OCn3c(=O)n(C)c(=O)c4c3ncn4CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4C)cc3)n(C)c2=O)cc1.

What is the InChIKey of tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate?

The InChIKey is FMGULKYJOLIEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72N18O12/c1-40-29-45(43-23-25-69-26-24-43)15-22-50(40)75-54(97-39-86-60-57(62(90)79(9)66(86)94)82(38-72-60)33-52(87)73-46-16-19-48(20-17-46)84-28-27-80(31-41(84)2)67(95)98-68(3,4)5)35-83-37-71-59-56(83)63(91)85(65(93)77(59)7)32-42-11-13-44(14-12-42)49-21-18-47(30-51(49)96-10)74-53(88)34-81-36-70-58-55(81)61(89)78(8)64(92)76(58)6/h11-26,29-30,36-38,41,54,75H,27-28,31-35,39H2,1-10H3,(H,73,87)(H,74,88).

What are the key properties of tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 1333.44 g/mol, XLogP of 4.78, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123307197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).