4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide

C25H28N6O4 — CID 155525266

IUPAC4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(OC)cc4)cc3)c2n1
InChIInChI=1S/C25H28N6O4/c1-3-4-13-35-24-29-21(26)20-22(30-24)31(25(33)28-20)15-17-5-9-18(10-6-17)23(32)27-14-16-7-11-19(34-2)12-8-16/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,33)(H2,26,29,30)
InChIKeySIZLIBXOAUTSRC-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.87
Rot. Bonds10

About 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide

4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 155525266) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID155525266
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(OC)cc4)cc3)c2n1
InChIInChI=1S/C25H28N6O4/c1-3-4-13-35-24-29-21(26)20-22(30-24)31(25(33)28-20)15-17-5-9-18(10-6-17)23(32)27-14-16-7-11-19(34-2)12-8-16/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,33)(H2,26,29,30)
InChIKeySIZLIBXOAUTSRC-UHFFFAOYSA-N
XLogP2.87
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
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 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 155525266) is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(OC)cc4)cc3)c2n1.
What is the InChIKey of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is SIZLIBXOAUTSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-3-4-13-35-24-29-21(26)20-22(30-24)31(25(33)28-20)15-17-5-9-18(10-6-17)23(32)27-14-16-7-11-19(34-2)12-8-16/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,33)(H2,26,29,30).
What are the key properties of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 476.54 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 155525266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).