methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate

C34H43FN8O5 — CID 66781946

About methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 66781946) has the molecular formula C34H43FN8O5 and a molecular weight of 662.77 g/mol. Its IUPAC name is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 66781946
• Molecular Formula: C34H43FN8O5
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.33
• IUPAC Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(c4ccc(F)cc4)CC3)c2n1
• InChI: InChI=1S/C34H43FN8O5/c1-3-4-20-48-33-38-31(36)30-32(39-33)43(34(46)37-30)15-5-14-42(22-25-8-6-24(7-9-25)21-29(45)47-2)28(44)23-40-16-18-41(19-17-40)27-12-10-26(35)11-13-27/h6-13H,3-5,14-23H2,1-2H3,(H,37,46)(H2,36,38,39)
• InChIKey: FVFCWGCOXUUOJY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 151.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 66781946) is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(c4ccc(F)cc4)CC3)c2n1.

What is the InChIKey of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The InChIKey is FVFCWGCOXUUOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN8O5/c1-3-4-20-48-33-38-31(36)30-32(39-33)43(34(46)37-30)15-5-14-42(22-25-8-6-24(7-9-25)21-29(45)47-2)28(44)23-40-16-18-41(19-17-40)27-12-10-26(35)11-13-27/h6-13H,3-5,14-23H2,1-2H3,(H,37,46)(H2,36,38,39).

What are the key properties of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 662.77 g/mol, XLogP of 2.98, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 66781946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).