2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid

C24H34N8O4 — CID 69099813

IUPAC2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCN3CCN(NCc4cccc(CC(=O)O)c4)CC3)c2n1
InChIInChI=1S/C24H34N8O4/c1-2-3-13-36-23-28-21(25)20-22(29-23)32(24(35)27-20)12-9-30-7-10-31(11-8-30)26-16-18-6-4-5-17(14-18)15-19(33)34/h4-6,14,26H,2-3,7-13,15-16H2,1H3,(H,27,35)(H,33,34)(H2,25,28,29)
InChIKeyYBCWQLJDYWBXOW-UHFFFAOYSA-N
MW498.59 g/mol
LogP0.83
Rot. Bonds12

About 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid

2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid (PubChem CID 69099813) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
PubChem CID69099813
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Name2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCN3CCN(NCc4cccc(CC(=O)O)c4)CC3)c2n1
InChIInChI=1S/C24H34N8O4/c1-2-3-13-36-23-28-21(25)20-22(29-23)32(24(35)27-20)12-9-30-7-10-31(11-8-30)26-16-18-6-4-5-17(14-18)15-19(33)34/h4-6,14,26H,2-3,7-13,15-16H2,1H3,(H,27,35)(H,33,34)(H2,25,28,29)
InChIKeyYBCWQLJDYWBXOW-UHFFFAOYSA-N
XLogP0.83
TPSA154.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid
CID 69136397
methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
CID 11705634
2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid
CID 67404691
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58942868
2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid
CID 69100042
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate
CID 11706932

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid (CID 69099813) is 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCN3CCN(NCc4cccc(CC(=O)O)c4)CC3)c2n1.
What is the InChIKey of 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is YBCWQLJDYWBXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-2-3-13-36-23-28-21(25)20-22(29-23)32(24(35)27-20)12-9-30-7-10-31(11-8-30)26-16-18-6-4-5-17(14-18)15-19(33)34/h4-6,14,26H,2-3,7-13,15-16H2,1H3,(H,27,35)(H,33,34)(H2,25,28,29).
What are the key properties of 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid?
2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 498.59 g/mol, XLogP of 0.83, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 69099813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).