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

About methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 66781435) has the molecular formula C37H48N8O5 and a molecular weight of 684.84 g/mol. Its IUPAC name is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
PubChem CID	66781435
Molecular Formula	C37H48N8O5
Molecular Weight	684.84 g/mol
Exact Mass	684.37
IUPAC Name	methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-[(E)-3-phenylprop-2-enyl]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(C/C=C/c4ccccc4)CC3)c2n1
InChI	InChI=1S/C37H48N8O5/c1-3-4-24-50-36-40-34(38)33-35(41-36)45(37(48)39-33)19-9-18-44(26-30-15-13-29(14-16-30)25-32(47)49-2)31(46)27-43-22-20-42(21-23-43)17-8-12-28-10-6-5-7-11-28/h5-8,10-16H,3-4,9,17-27H2,1-2H3,(H,39,48)(H2,38,40,41)/b12-8+
InChIKey	JYFBKJJAFFYLCK-XYOKQWHBSA-N
XLogP	3.35
TPSA	151.91 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	17
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

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-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 66781435) is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]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(C/C=C/c4ccccc4)CC3)c2n1.

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

The InChIKey is JYFBKJJAFFYLCK-XYOKQWHBSA-N. The full InChI is InChI=1S/C37H48N8O5/c1-3-4-24-50-36-40-34(38)33-35(41-36)45(37(48)39-33)19-9-18-44(26-30-15-13-29(14-16-30)25-32(47)49-2)31(46)27-43-22-20-42(21-23-43)17-8-12-28-10-6-5-7-11-28/h5-8,10-16H,3-4,9,17-27H2,1-2H3,(H,39,48)(H2,38,40,41)/b12-8+.

What are the key properties of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 684.84 g/mol, XLogP of 3.35, 17 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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 66781435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).