6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide

C22H35N7O3S — CID 123164234

IUPAC6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
SMILESCC1CCC(Cn2cnc3nc(C(=O)NS(=O)(=O)N(C)C)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C22H35N7O3S/c1-14-8-10-16(11-9-14)12-29-13-23-19-18(29)20(24-15(2)17-6-5-7-17)26-21(25-19)22(30)27-33(31,32)28(3)4/h13-17H,5-12H2,1-4H3,(H,27,30)(H,24,25,26)
InChIKeyREZRXVCNIBTATE-UHFFFAOYSA-N
MW477.64 g/mol
LogP2.79
Rot. Bonds8

About 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide

6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide (PubChem CID 123164234) has the molecular formula C22H35N7O3S and a molecular weight of 477.64 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
PubChem CID123164234
Molecular FormulaC22H35N7O3S
Molecular Weight477.64 g/mol
Exact Mass477.25
IUPAC Name6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
SMILESCC1CCC(Cn2cnc3nc(C(=O)NS(=O)(=O)N(C)C)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C22H35N7O3S/c1-14-8-10-16(11-9-14)12-29-13-23-19-18(29)20(24-15(2)17-6-5-7-17)26-21(25-19)22(30)27-33(31,32)28(3)4/h13-17H,5-12H2,1-4H3,(H,27,30)(H,24,25,26)
InChIKeyREZRXVCNIBTATE-UHFFFAOYSA-N
XLogP2.79
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide with MolForge

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Related Compounds

6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2,2-dimethylpropyl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90317654
6-{[(1r)-1-Cyclobutylethyl]amino}-8-methyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90318190
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1,4-dimethylpiperidin-2-yl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90319228
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2,3-dimethylpiperidin-1-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purine-2-carboxylic acid
CID 90320171
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90320217
6-(((R)-1-cyclobutylethyl)amino)-8-(2-isobutylpiperidin-1-yl)-7-((trans-4-methylcyclohexyl)methyl)-7H-purine-2-carboxylic acid
CID 90325047
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-ethylpiperidin-1-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purine-2-carboxylic acid
CID 90325063
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[2-(1-methylethyl)piperidin-1-yl]-7h-purine-2-carboxylic acid
CID 90325267
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-ethylcyclohexyl)methyl]-8-piperidin-1-yl-7h-purine-2-carboxylic acid
CID 90325280
6-{[(1R)-1-cyclobutylethyl]amino}-8-cyclohexyl-7-[(trans-4-methylcyclohexyl)methyl]-7H-purine-2-carboxylic acid
CID 90325295
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[methyl(2-methylpropyl)amino]-7h-purine-2-carboxylic acid
CID 118558631
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-(2-methylpiperidin-1-yl)-7h-purine-2-carboxylic acid
CID 118558700

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
The IUPAC name of 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide (CID 123164234) is 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
The canonical SMILES for 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide is CC1CCC(Cn2cnc3nc(C(=O)NS(=O)(=O)N(C)C)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
The InChIKey is REZRXVCNIBTATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O3S/c1-14-8-10-16(11-9-14)12-29-13-23-19-18(29)20(24-15(2)17-6-5-7-17)26-21(25-19)22(30)27-33(31,32)28(3)4/h13-17H,5-12H2,1-4H3,(H,27,30)(H,24,25,26).
What are the key properties of 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide has a molecular weight of 477.64 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide is sourced from PubChem (CID 123164234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).