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

C21H20N4O2 — CID 129139641

IUPAC9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(O)cc3)c2n1
InChIInChI=1S/C21H20N4O2/c1-13(2)16-5-3-4-6-17(16)19-22-11-18-20(24-19)25(21(27)23-18)12-14-7-9-15(26)10-8-14/h3-11,13,26H,12H2,1-2H3,(H,23,27)
InChIKeyOECMHZSYYIGFAD-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.66
Rot. Bonds4

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

9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139641) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139641
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(O)cc3)c2n1
InChIInChI=1S/C21H20N4O2/c1-13(2)16-5-3-4-6-17(16)19-22-11-18-20(24-19)25(21(27)23-18)12-14-7-9-15(26)10-8-14/h3-11,13,26H,12H2,1-2H3,(H,23,27)
InChIKeyOECMHZSYYIGFAD-UHFFFAOYSA-N
XLogP3.66
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139632
N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propylbenzamide
CID 129139876
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
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
2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide
CID 175216234

Frequently Asked Questions

What is the IUPAC name of 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139641) is 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(O)cc3)c2n1.
What is the InChIKey of 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is OECMHZSYYIGFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13(2)16-5-3-4-6-17(16)19-22-11-18-20(24-19)25(21(27)23-18)12-14-7-9-15(26)10-8-14/h3-11,13,26H,12H2,1-2H3,(H,23,27).
What are the key properties of 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 360.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).