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

C41H61N7O7 — CID 157391670

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

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 (PubChem CID 157391670) has the molecular formula C41H61N7O7 and a molecular weight of 763.98 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.

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
• PubChem CID: 157391670
• Molecular Formula: C41H61N7O7
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.46
• 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
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCCC(=O)CC(C)C(=O)O)CC4)cc3C)c12
• InChI: InChI=1S/C41H61N7O7/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/h12-14,17,26,31H,4-11,15-16,18-25,27-29H2,1-3H3,(H,52,53)(H3,42,43,44,45)
• InChIKey: USTQOAFXQAVBDA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 182.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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?

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 (CID 157391670) 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.

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?

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 is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCCC(=O)CCCC(=O)CC(C)C(=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?

The InChIKey is USTQOAFXQAVBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N7O7/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/h12-14,17,26,31H,4-11,15-16,18-25,27-29H2,1-3H3,(H,52,53)(H3,42,43,44,45).

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?

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 has a molecular weight of 763.98 g/mol, XLogP of 5.24, 26 rotatable bonds, 3 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 157391670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).