1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione

C44H68N8O9 — CID 129092755

IUPAC1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12
InChIInChI=1S/C44H68N8O9/c1-4-5-6-11-46-42-41-38(47-44(45)48-42)9-12-51(41)33-37-8-7-36(30-34(37)2)32-49-13-15-50(16-14-49)39(53)10-18-56-20-22-58-24-26-60-28-29-61-27-25-59-23-21-57-19-17-52-40(54)31-35(3)43(52)55/h7-9,12,30,35H,4-6,10-11,13-29,31-33H2,1-3H3,(H3,45,46,47,48)
InChIKeyOCGSXOUZCSJMAG-UHFFFAOYSA-N
MW853.07 g/mol
LogP3.50
Rot. Bonds30

About 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione

1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 129092755) has the molecular formula C44H68N8O9 and a molecular weight of 853.07 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID129092755
Molecular FormulaC44H68N8O9
Molecular Weight853.07 g/mol
Exact Mass852.51
IUPAC Name1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12
InChIInChI=1S/C44H68N8O9/c1-4-5-6-11-46-42-41-38(47-44(45)48-42)9-12-51(41)33-37-8-7-36(30-34(37)2)32-49-13-15-50(16-14-49)39(53)10-18-56-20-22-58-24-26-60-28-29-61-27-25-59-23-21-57-19-17-52-40(54)31-35(3)43(52)55/h7-9,12,30,35H,4-6,10-11,13-29,31-33H2,1-3H3,(H3,45,46,47,48)
InChIKeyOCGSXOUZCSJMAG-UHFFFAOYSA-N
XLogP3.50
TPSA185.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.07
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione (CID 129092755) is 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.
What is the InChIKey of 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is OCGSXOUZCSJMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N8O9/c1-4-5-6-11-46-42-41-38(47-44(45)48-42)9-12-51(41)33-37-8-7-36(30-34(37)2)32-49-13-15-50(16-14-49)39(53)10-18-56-20-22-58-24-26-60-28-29-61-27-25-59-23-21-57-19-17-52-40(54)31-35(3)43(52)55/h7-9,12,30,35H,4-6,10-11,13-29,31-33H2,1-3H3,(H3,45,46,47,48).
What are the key properties of 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 853.07 g/mol, XLogP of 3.50, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 129092755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).