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

C26H35N7O5 — CID 69100042

IUPAC2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(CC(=O)Nc4cccc(CC(=O)O)c4)CC3)c2n1
InChIInChI=1S/C26H35N7O5/c1-3-4-12-38-25-30-23(27)22-24(31-25)33(26(37)29-22)16(2)18-8-10-32(11-9-18)15-20(34)28-19-7-5-6-17(13-19)14-21(35)36/h5-7,13,16,18H,3-4,8-12,14-15H2,1-2H3,(H,28,34)(H,29,37)(H,35,36)(H2,27,30,31)
InChIKeyZQBHTIDIWFULGG-UHFFFAOYSA-N
MW525.61 g/mol
LogP2.42
Rot. Bonds11

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

2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid (PubChem CID 69100042) has the molecular formula C26H35N7O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid
PubChem CID69100042
Molecular FormulaC26H35N7O5
Molecular Weight525.61 g/mol
Exact Mass525.27
IUPAC Name2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(CC(=O)Nc4cccc(CC(=O)O)c4)CC3)c2n1
InChIInChI=1S/C26H35N7O5/c1-3-4-12-38-25-30-23(27)22-24(31-25)33(26(37)29-22)16(2)18-8-10-32(11-9-18)15-20(34)28-19-7-5-6-17(13-19)14-21(35)36/h5-7,13,16,18H,3-4,8-12,14-15H2,1-2H3,(H,28,34)(H,29,37)(H,35,36)(H2,27,30,31)
InChIKeyZQBHTIDIWFULGG-UHFFFAOYSA-N
XLogP2.42
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid
CID 69106086
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
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
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
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 66781975
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline
CID 162737219
2-[3-[(2-piperazin-1-ylacetyl)amino]phenyl]acetic acid
CID 65350381
5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
CID 162737193
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid?
The IUPAC name of 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) is 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(CC(=O)Nc4cccc(CC(=O)O)c4)CC3)c2n1.
What is the InChIKey of 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid?
The InChIKey is ZQBHTIDIWFULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O5/c1-3-4-12-38-25-30-23(27)22-24(31-25)33(26(37)29-22)16(2)18-8-10-32(11-9-18)15-20(34)28-19-7-5-6-17(13-19)14-21(35)36/h5-7,13,16,18H,3-4,8-12,14-15H2,1-2H3,(H,28,34)(H,29,37)(H,35,36)(H2,27,30,31).
What are the key properties of 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid?
2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid has a molecular weight of 525.61 g/mol, XLogP of 2.42, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 69100042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).