(2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate

C36H51N9O5 — CID 129092896

About (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate (PubChem CID 129092896) has the molecular formula C36H51N9O5 and a molecular weight of 689.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate
• PubChem CID: 129092896
• Molecular Formula: C36H51N9O5
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.40
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCCNC(=O)CCCC(=O)ON5C(=O)CCC5=O)CC4)cc3C)c12
• InChI: InChI=1S/C36H51N9O5/c1-3-4-5-15-39-35-34-29(40-36(37)41-35)14-18-44(34)25-28-11-10-27(23-26(28)2)24-43-21-19-42(20-22-43)17-7-16-38-30(46)8-6-9-33(49)50-45-31(47)12-13-32(45)48/h10-11,14,18,23H,3-9,12-13,15-17,19-22,24-25H2,1-2H3,(H,38,46)(H3,37,39,40,41)
• InChIKey: ODPWAHLONUWQAQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate (CID 129092896) is (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCCNC(=O)CCCC(=O)ON5C(=O)CCC5=O)CC4)cc3C)c12.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate?

The InChIKey is ODPWAHLONUWQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N9O5/c1-3-4-5-15-39-35-34-29(40-36(37)41-35)14-18-44(34)25-28-11-10-27(23-26(28)2)24-43-21-19-42(20-22-43)17-7-16-38-30(46)8-6-9-33(49)50-45-31(47)12-13-32(45)48/h10-11,14,18,23H,3-9,12-13,15-17,19-22,24-25H2,1-2H3,(H,38,46)(H3,37,39,40,41).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate has a molecular weight of 689.86 g/mol, XLogP of 3.37, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoate is sourced from PubChem (CID 129092896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).