7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one

C24H33N5O3S — CID 129140007

IUPAC7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(S(=O)(=O)C(C)C)CC1)c(=O)n2C
InChIInChI=1S/C24H33N5O3S/c1-16(2)19-8-6-7-9-20(19)22-25-14-21-23(26-22)29(24(30)27(21)5)15-18-10-12-28(13-11-18)33(31,32)17(3)4/h6-9,14,16-18H,10-13,15H2,1-5H3
InChIKeyQUCRMJOZIBMDAH-UHFFFAOYSA-N
MW471.63 g/mol
LogP3.37
Rot. Bonds6

About 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one

7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one (PubChem CID 129140007) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one.

Molecular Properties

Compound Name7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
PubChem CID129140007
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(S(=O)(=O)C(C)C)CC1)c(=O)n2C
InChIInChI=1S/C24H33N5O3S/c1-16(2)19-8-6-7-9-20(19)22-25-14-21-23(26-22)29(24(30)27(21)5)15-18-10-12-28(13-11-18)33(31,32)17(3)4/h6-9,14,16-18H,10-13,15H2,1-5H3
InChIKeyQUCRMJOZIBMDAH-UHFFFAOYSA-N
XLogP3.37
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(methylsulfonyl)-N-(5-phenylpyrimidin-2-yl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 18004895
1-(methylsulfonyl)-N-(2-phenylpyrimidin-5-yl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 18004939
2-Methyl-1-[[1-(2-methyl-2-phenylpropyl)sulfonylpiperidin-4-yl]methyl]imidazo[4,5-c]pyridine
CID 10574451
9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139900
4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 129140027
1-(methylsulfonyl)-N-(2-phenylpyrimidin-4-yl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 44573575
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine
CID 127047776
tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate
CID 129139669
9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139998
9-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140168
9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140252
N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide
CID 129139666

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one?
The IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one (CID 129140007) is 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one.
What is the SMILES notation for 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one?
The canonical SMILES for 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(S(=O)(=O)C(C)C)CC1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one?
The InChIKey is QUCRMJOZIBMDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-16(2)19-8-6-7-9-20(19)22-25-14-21-23(26-22)29(24(30)27(21)5)15-18-10-12-28(13-11-18)33(31,32)17(3)4/h6-9,14,16-18H,10-13,15H2,1-5H3.
What are the key properties of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one?
7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one has a molecular weight of 471.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one is sourced from PubChem (CID 129140007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).