9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C21H19N7O — CID 129139632

IUPAC9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(N=[N+]=[N-])cc3)c2n1
InChIInChI=1S/C21H19N7O/c1-13(2)16-5-3-4-6-17(16)19-23-11-18-20(25-19)28(21(29)24-18)12-14-7-9-15(10-8-14)26-27-22/h3-11,13H,12H2,1-2H3,(H,24,29)
InChIKeyQLFKSYQJXCNEOZ-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.90
Rot. Bonds5

About 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139632) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139632
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(N=[N+]=[N-])cc3)c2n1
InChIInChI=1S/C21H19N7O/c1-13(2)16-5-3-4-6-17(16)19-23-11-18-20(25-19)28(21(29)24-18)12-14-7-9-15(10-8-14)26-27-22/h3-11,13H,12H2,1-2H3,(H,24,29)
InChIKeyQLFKSYQJXCNEOZ-UHFFFAOYSA-N
XLogP4.90
TPSA112.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140125
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 145315505
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129140147
9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939457
9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139733
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
CID 145315504
9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139597
N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propylbenzamide
CID 129139876
9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane
CID 145315492
9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939444
9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140175

Frequently Asked Questions

What is the IUPAC name of 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139632) is 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(N=[N+]=[N-])cc3)c2n1.
What is the InChIKey of 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is QLFKSYQJXCNEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-13(2)16-5-3-4-6-17(16)19-23-11-18-20(25-19)28(21(29)24-18)12-14-7-9-15(10-8-14)26-27-22/h3-11,13H,12H2,1-2H3,(H,24,29).
What are the key properties of 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 385.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).