11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione

C121H179N23O20 — CID 157391668

About 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione

11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 157391668) has the molecular formula C121H179N23O20 and a molecular weight of 2275.90 g/mol. Its IUPAC name is 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione
• PubChem CID: 157391668
• Molecular Formula: C121H179N23O20
• Molecular Weight: 2275.90 g/mol
• Exact Mass: 2274.37
• IUPAC Name: 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCCC(=O)CC(C)C(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12
• InChI: InChI=1S/C41H61N7O7.C40H60N8O7.C40H58N8O6/c1-4-5-6-16-43-39-38-36(44-41(42)45-39)14-17-48(38)29-33-13-12-32(26-30(33)2)28-46-18-20-47(21-19-46)37(51)15-23-55-25-24-54-22-8-11-34(49)9-7-10-35(50)27-31(3)40(52)53;1-4-5-6-14-42-38-37-34(44-40(41)45-38)12-16-48(37)28-32-10-9-31(25-29(32)2)27-46-17-19-47(20-18-46)35(50)13-22-55-24-23-54-21-7-8-33(49)11-15-43-39(53)30(3)26-36(51)52;1-4-5-6-14-42-38-37-34(43-40(41)44-38)12-15-47(37)28-32-10-9-31(25-29(32)2)27-45-17-19-46(20-18-45)35(50)13-22-54-24-23-53-21-7-8-33(49)11-16-48-36(51)26-30(3)39(48)52/h12-14,17,26,31H,4-11,15-16,18-25,27-29H2,1-3H3,(H,52,53)(H3,42,43,44,45);9-10,12,16,25,30H,4-8,11,13-15,17-24,26-28H2,1-3H3,(H,43,53)(H,51,52)(H3,41,42,44,45);9-10,12,15,25,30H,4-8,11,13-14,16-24,26-28H2,1-3H3,(H3,41,42,43,44)
• InChIKey: BMBQWOOESDEBSA-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 541.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 73
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.90
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?

The IUPAC name of 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione (CID 157391668) is 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione.

What is the SMILES notation for 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?

The canonical SMILES for 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCCC(=O)CC(C)C(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12.

What is the InChIKey of 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?

The InChIKey is BMBQWOOESDEBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N7O7.C40H60N8O7.C40H58N8O6/c1-4-5-6-16-43-39-38-36(44-41(42)45-39)14-17-48(38)29-33-13-12-32(26-30(33)2)28-46-18-20-47(21-19-46)37(51)15-23-55-25-24-54-22-8-11-34(49)9-7-10-35(50)27-31(3)40(52)53;1-4-5-6-14-42-38-37-34(44-40(41)45-38)12-16-48(37)28-32-10-9-31(25-29(32)2)27-46-17-19-47(20-18-46)35(50)13-22-55-24-23-54-21-7-8-33(49)11-15-43-39(53)30(3)26-36(51)52;1-4-5-6-14-42-38-37-34(43-40(41)44-38)12-15-47(37)28-32-10-9-31(25-29(32)2)27-45-17-19-46(20-18-45)35(50)13-22-54-24-23-53-21-7-8-33(49)11-16-48-36(51)26-30(3)39(48)52/h12-14,17,26,31H,4-11,15-16,18-25,27-29H2,1-3H3,(H,52,53)(H3,42,43,44,45);9-10,12,16,25,30H,4-8,11,13-15,17-24,26-28H2,1-3H3,(H,43,53)(H,51,52)(H3,41,42,44,45);9-10,12,15,25,30H,4-8,11,13-14,16-24,26-28H2,1-3H3,(H3,41,42,43,44).

What are the key properties of 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?

11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 2275.90 g/mol, XLogP of 13.42, 73 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[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-methyl-4,8-dioxoundecanoic acid;4-[[6-[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]-3-oxohexyl]amino]-3-methyl-4-oxobutanoic acid;1-[6-[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]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 157391668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).