6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one

C26H39N7O2 — CID 59288027

IUPAC6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCCN(C)Cc4ccccc4)CC3)c2n1
InChIInChI=1S/C26H39N7O2/c1-3-4-17-35-25-29-23(27)22-24(30-25)33(26(34)28-22)19-21-11-15-32(16-12-21)14-8-13-31(2)18-20-9-6-5-7-10-20/h5-7,9-10,21H,3-4,8,11-19H2,1-2H3,(H,28,34)(H2,27,29,30)
InChIKeyULJSXLJNMNEHQW-UHFFFAOYSA-N
MW481.65 g/mol
LogP3.11
Rot. Bonds12

About 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one

6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 59288027) has the molecular formula C26H39N7O2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID59288027
Molecular FormulaC26H39N7O2
Molecular Weight481.65 g/mol
Exact Mass481.32
IUPAC Name6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCCN(C)Cc4ccccc4)CC3)c2n1
InChIInChI=1S/C26H39N7O2/c1-3-4-17-35-25-29-23(27)22-24(30-25)33(26(34)28-22)19-21-11-15-32(16-12-21)14-8-13-31(2)18-20-9-6-5-7-10-20/h5-7,9-10,21H,3-4,8,11-19H2,1-2H3,(H,28,34)(H2,27,29,30)
InChIKeyULJSXLJNMNEHQW-UHFFFAOYSA-N
XLogP3.11
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one (CID 59288027) is 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCCN(C)Cc4ccccc4)CC3)c2n1.
What is the InChIKey of 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is ULJSXLJNMNEHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O2/c1-3-4-17-35-25-29-23(27)22-24(30-25)33(26(34)28-22)19-21-11-15-32(16-12-21)14-8-13-31(2)18-20-9-6-5-7-10-20/h5-7,9-10,21H,3-4,8,11-19H2,1-2H3,(H,28,34)(H2,27,29,30).
What are the key properties of 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 481.65 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 59288027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).