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

C22H22N4O3S — CID 129140125

IUPAC9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c2n1
InChIInChI=1S/C22H22N4O3S/c1-14(2)17-6-4-5-7-18(17)20-23-12-19-21(25-20)26(22(27)24-19)13-15-8-10-16(11-9-15)30(3,28)29/h4-12,14H,13H2,1-3H3,(H,24,27)
InChIKeyRGFOKPWAPZBONW-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.36
Rot. Bonds5

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

9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140125) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129140125
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c2n1
InChIInChI=1S/C22H22N4O3S/c1-14(2)17-6-4-5-7-18(17)20-23-12-19-21(25-20)26(22(27)24-19)13-15-8-10-16(11-9-15)30(3,28)29/h4-12,14H,13H2,1-3H3,(H,24,27)
InChIKeyRGFOKPWAPZBONW-UHFFFAOYSA-N
XLogP3.36
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
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
9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939457
9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139597
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
CID 145315504
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-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139733
9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939444
9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139779

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129140125) is 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c2n1.
What is the InChIKey of 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is RGFOKPWAPZBONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(2)17-6-4-5-7-18(17)20-23-12-19-21(25-20)26(22(27)24-19)13-15-8-10-16(11-9-15)30(3,28)29/h4-12,14H,13H2,1-3H3,(H,24,27).
What are the key properties of 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 422.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).