2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid

C34H45N7O4 — CID 16719045

IUPAC2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C3CCN(Cc4ccccc4)CC3)c2n1
InChIInChI=1S/C34H45N7O4/c1-3-4-20-45-33-37-30(35)29-31(38-33)41(34(44)36-29)17-9-16-40(23-26-12-8-13-27(21-26)24(2)32(42)43)28-14-18-39(19-15-28)22-25-10-6-5-7-11-25/h5-8,10-13,21,24,28H,3-4,9,14-20,22-23H2,1-2H3,(H,36,44)(H,42,43)(H2,35,37,38)
InChIKeyKHHWCUSRSPWIPY-UHFFFAOYSA-N
MW615.78 g/mol
LogP4.63
Rot. Bonds15

About 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid (PubChem CID 16719045) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid
PubChem CID16719045
Molecular FormulaC34H45N7O4
Molecular Weight615.78 g/mol
Exact Mass615.35
IUPAC Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C3CCN(Cc4ccccc4)CC3)c2n1
InChIInChI=1S/C34H45N7O4/c1-3-4-20-45-33-37-30(35)29-31(38-33)41(34(44)36-29)17-9-16-40(23-26-12-8-13-27(21-26)24(2)32(42)43)28-14-18-39(19-15-28)22-25-10-6-5-7-11-25/h5-8,10-13,21,24,28H,3-4,9,14-20,22-23H2,1-2H3,(H,36,44)(H,42,43)(H2,35,37,38)
InChIKeyKHHWCUSRSPWIPY-UHFFFAOYSA-N
XLogP4.63
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid
CID 66781407
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid
CID 66781810
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]propanoic acid
CID 69091728
6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
CID 59288027
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 59281126
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
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
[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid (CID 16719045) is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C3CCN(Cc4ccccc4)CC3)c2n1.
What is the InChIKey of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid?
The InChIKey is KHHWCUSRSPWIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-3-4-20-45-33-37-30(35)29-31(38-33)41(34(44)36-29)17-9-16-40(23-26-12-8-13-27(21-26)24(2)32(42)43)28-14-18-39(19-15-28)22-25-10-6-5-7-11-25/h5-8,10-13,21,24,28H,3-4,9,14-20,22-23H2,1-2H3,(H,36,44)(H,42,43)(H2,35,37,38).
What are the key properties of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid?
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid has a molecular weight of 615.78 g/mol, XLogP of 4.63, 15 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-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 16719045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).