2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid

C22H30N6O4 — CID 67389795

IUPAC2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCNc3cccc(C(C)C(=O)O)c3)c2n1
InChIInChI=1S/C22H30N6O4/c1-4-5-12-32-21-26-18(23)17-19(27-21)28(22(25-17)31-3)11-7-10-24-16-9-6-8-15(13-16)14(2)20(29)30/h6,8-9,13-14,24H,4-5,7,10-12H2,1-3H3,(H,29,30)(H2,23,26,27)
InChIKeyUSGLHEXUGKXIAC-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.29
Rot. Bonds12

About 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid

2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid (PubChem CID 67389795) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
PubChem CID67389795
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCNc3cccc(C(C)C(=O)O)c3)c2n1
InChIInChI=1S/C22H30N6O4/c1-4-5-12-32-21-26-18(23)17-19(27-21)28(22(25-17)31-3)11-7-10-24-16-9-6-8-15(13-16)14(2)20(29)30/h6,8-9,13-14,24H,4-5,7,10-12H2,1-3H3,(H,29,30)(H2,23,26,27)
InChIKeyUSGLHEXUGKXIAC-UHFFFAOYSA-N
XLogP3.29
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
CID 67389642
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid?
The IUPAC name of 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid (CID 67389795) is 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid is CCCCOc1nc(N)c2nc(OC)n(CCCNc3cccc(C(C)C(=O)O)c3)c2n1.
What is the InChIKey of 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid?
The InChIKey is USGLHEXUGKXIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-4-5-12-32-21-26-18(23)17-19(27-21)28(22(25-17)31-3)11-7-10-24-16-9-6-8-15(13-16)14(2)20(29)30/h6,8-9,13-14,24H,4-5,7,10-12H2,1-3H3,(H,29,30)(H2,23,26,27).
What are the key properties of 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid?
2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 67389795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).