1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid

C120H177N27O20 — CID 161456135

About 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid

1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 161456135) has the molecular formula C120H177N27O20 and a molecular weight of 2317.90 g/mol. Its IUPAC name is 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid
• PubChem CID: 161456135
• Molecular Formula: C120H177N27O20
• Molecular Weight: 2317.90 g/mol
• Exact Mass: 2316.37
• IUPAC Name: 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCCOCCOCCOCCn5cc(CN6C(=O)CC(C)C6=O)nn5)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CNC(=O)C(C)CC(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CNC(=O)CC(C)C(=O)O)CC4)cc3C)c12
• InChI: InChI=1S/C42H61N11O6.2C39H58N8O7/c1-4-5-6-12-44-40-39-36(45-42(43)46-40)11-13-51(39)28-34-10-9-33(25-31(34)2)27-49-14-16-50(17-15-49)37(54)8-7-19-57-21-23-59-24-22-58-20-18-52-29-35(47-48-52)30-53-38(55)26-32(3)41(53)56;1-4-5-6-13-41-37-36-33(43-39(40)44-37)11-14-47(36)27-31-10-9-30(23-28(31)2)26-45-15-17-46(18-16-45)35(50)12-20-54-22-21-53-19-7-8-32(48)25-42-34(49)24-29(3)38(51)52;1-4-5-6-13-41-37-36-33(43-39(40)44-37)11-14-47(36)27-31-10-9-30(23-28(31)2)26-45-15-17-46(18-16-45)34(49)12-20-54-22-21-53-19-7-8-32(48)25-42-38(52)29(3)24-35(50)51/h9-11,13,25,29,32H,4-8,12,14-24,26-28,30H2,1-3H3,(H3,43,44,45,46);9-11,14,23,29H,4-8,12-13,15-22,24-27H2,1-3H3,(H,42,49)(H,51,52)(H3,40,41,43,44);9-11,14,23,29H,4-8,12-13,15-22,24-27H2,1-3H3,(H,42,52)(H,50,51)(H3,40,41,43,44)
• InChIKey: WBEFMRBHZQFFDB-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 576.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 72
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.90
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid (CID 161456135) is 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCCOCCOCCOCCn5cc(CN6C(=O)CC(C)C6=O)nn5)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CNC(=O)C(C)CC(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CNC(=O)CC(C)C(=O)O)CC4)cc3C)c12.

What is the InChIKey of 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid?

The InChIKey is WBEFMRBHZQFFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N11O6.2C39H58N8O7/c1-4-5-6-12-44-40-39-36(45-42(43)46-40)11-13-51(39)28-34-10-9-33(25-31(34)2)27-49-14-16-50(17-15-49)37(54)8-7-19-57-21-23-59-24-22-58-20-18-52-29-35(47-48-52)30-53-38(55)26-32(3)41(53)56;1-4-5-6-13-41-37-36-33(43-39(40)44-37)11-14-47(36)27-31-10-9-30(23-28(31)2)26-45-15-17-46(18-16-45)35(50)12-20-54-22-21-53-19-7-8-32(48)25-42-34(49)24-29(3)38(51)52;1-4-5-6-13-41-37-36-33(43-39(40)44-37)11-14-47(36)27-31-10-9-30(23-28(31)2)26-45-15-17-46(18-16-45)34(49)12-20-54-22-21-53-19-7-8-32(48)25-42-38(52)29(3)24-35(50)51/h9-11,13,25,29,32H,4-8,12,14-24,26-28,30H2,1-3H3,(H3,43,44,45,46);9-11,14,23,29H,4-8,12-13,15-22,24-27H2,1-3H3,(H,42,49)(H,51,52)(H3,40,41,43,44);9-11,14,23,29H,4-8,12-13,15-22,24-27H2,1-3H3,(H,42,52)(H,50,51)(H3,40,41,43,44).

What are the key properties of 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid?

1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 2317.90 g/mol, XLogP of 10.87, 72 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-[2-[2-[4-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-2-methyl-4-oxobutanoic acid;4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-2-oxopentyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 161456135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).