2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one

C24H36N6O3Si — CID 90218569

IUPAC2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESCOc1ncccc1Nc1ncc2c(n1)n([C@H]1CCCC[C@H]1C)c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H36N6O3Si/c1-17-9-6-7-11-19(17)30-21-20(29(24(30)31)16-33-13-14-34(3,4)5)15-26-23(28-21)27-18-10-8-12-25-22(18)32-2/h8,10,12,15,17,19H,6-7,9,11,13-14,16H2,1-5H3,(H,26,27,28)/t17-,19+/m1/s1
InChIKeyXPJKHIATJJSWSN-MJGOQNOKSA-N
MW484.68 g/mol
LogP4.80
Rot. Bonds9

About 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one

2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one (PubChem CID 90218569) has the molecular formula C24H36N6O3Si and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one.

Molecular Properties

Compound Name2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
PubChem CID90218569
Molecular FormulaC24H36N6O3Si
Molecular Weight484.68 g/mol
Exact Mass484.26
IUPAC Name2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESCOc1ncccc1Nc1ncc2c(n1)n([C@H]1CCCC[C@H]1C)c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H36N6O3Si/c1-17-9-6-7-11-19(17)30-21-20(29(24(30)31)16-33-13-14-34(3,4)5)15-26-23(28-21)27-18-10-8-12-25-22(18)32-2/h8,10,12,15,17,19H,6-7,9,11,13-14,16H2,1-5H3,(H,26,27,28)/t17-,19+/m1/s1
InChIKeyXPJKHIATJJSWSN-MJGOQNOKSA-N
XLogP4.80
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 87278369
9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 90218214
2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 90218386
2-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 90218239
2-[(2-methoxy-3-pyridinyl)amino]-9-piperidin-4-yl-7H-purin-8-one
CID 141352684
9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one
CID 90218331
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 67159076
2-[(2-methoxy-3-pyridinyl)amino]-6-morpholin-4-yl-9-(oxan-4-yl)-7H-purin-8-one
CID 71062050
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
2-methoxy-N-[(1R,2S)-2-methylcyclopentyl]pyridin-3-amine
CID 96923185
3-[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 71246113
3-(4-hydroxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-one
CID 58577628

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The IUPAC name of 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one (CID 90218569) is 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one.
What is the SMILES notation for 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The canonical SMILES for 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one is COc1ncccc1Nc1ncc2c(n1)n([C@H]1CCCC[C@H]1C)c(=O)n2COCC[Si](C)(C)C.
What is the InChIKey of 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The InChIKey is XPJKHIATJJSWSN-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H36N6O3Si/c1-17-9-6-7-11-19(17)30-21-20(29(24(30)31)16-33-13-14-34(3,4)5)15-26-23(28-21)27-18-10-8-12-25-22(18)32-2/h8,10,12,15,17,19H,6-7,9,11,13-14,16H2,1-5H3,(H,26,27,28)/t17-,19+/m1/s1.
What are the key properties of 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one has a molecular weight of 484.68 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one is sourced from PubChem (CID 90218569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).