6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one

C31H41N7O3 — CID 59281126

IUPAC6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CCCN4CCOCC4)Cc4ccccc4)cc3)c2n1
InChIInChI=1S/C31H41N7O3/c1-2-3-18-41-30-34-28(32)27-29(35-30)38(31(39)33-27)23-26-12-10-25(11-13-26)22-37(21-24-8-5-4-6-9-24)15-7-14-36-16-19-40-20-17-36/h4-6,8-13H,2-3,7,14-23H2,1H3,(H,33,39)(H2,32,34,35)
InChIKeyUEWXXMCZKQAIHC-UHFFFAOYSA-N
MW559.72 g/mol
LogP3.65
Rot. Bonds14

About 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one

6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 59281126) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID59281126
Molecular FormulaC31H41N7O3
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC Name6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CCCN4CCOCC4)Cc4ccccc4)cc3)c2n1
InChIInChI=1S/C31H41N7O3/c1-2-3-18-41-30-34-28(32)27-29(35-30)38(31(39)33-27)23-26-12-10-25(11-13-26)22-37(21-24-8-5-4-6-9-24)15-7-14-36-16-19-40-20-17-36/h4-6,8-13H,2-3,7,14-23H2,1H3,(H,33,39)(H2,32,34,35)
InChIKeyUEWXXMCZKQAIHC-UHFFFAOYSA-N
XLogP3.65
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one (CID 59281126) is 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CCCN4CCOCC4)Cc4ccccc4)cc3)c2n1.
What is the InChIKey of 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is UEWXXMCZKQAIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-2-3-18-41-30-34-28(32)27-29(35-30)38(31(39)33-27)23-26-12-10-25(11-13-26)22-37(21-24-8-5-4-6-9-24)15-7-14-36-16-19-40-20-17-36/h4-6,8-13H,2-3,7,14-23H2,1H3,(H,33,39)(H2,32,34,35).
What are the key properties of 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 559.72 g/mol, XLogP of 3.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 59281126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).