6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide

C20H31N7O3S — CID 90338243

IUPAC6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1nc(NCC2CCC2)c2c(ncn2CC2CCCCC2)n1
InChIInChI=1S/C20H31N7O3S/c1-26(2)31(29,30)25-20(28)19-23-17(21-11-14-9-6-10-14)16-18(24-19)22-13-27(16)12-15-7-4-3-5-8-15/h13-15H,3-12H2,1-2H3,(H,25,28)(H,21,23,24)
InChIKeyHGFFWRGUVALNHE-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.15
Rot. Bonds8

About 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide

6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide (PubChem CID 90338243) has the molecular formula C20H31N7O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide
PubChem CID90338243
Molecular FormulaC20H31N7O3S
Molecular Weight449.58 g/mol
Exact Mass449.22
IUPAC Name6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1nc(NCC2CCC2)c2c(ncn2CC2CCCCC2)n1
InChIInChI=1S/C20H31N7O3S/c1-26(2)31(29,30)25-20(28)19-23-17(21-11-14-9-6-10-14)16-18(24-19)22-13-27(16)12-15-7-4-3-5-8-15/h13-15H,3-12H2,1-2H3,(H,25,28)(H,21,23,24)
InChIKeyHGFFWRGUVALNHE-UHFFFAOYSA-N
XLogP2.15
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-(cyclohexylmethyl)-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24778051
6-{[(1r)-1-Cyclobutylethyl]amino}-8-methyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90318190
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[methyl(2-methylpropyl)amino]-7h-purine-2-carboxylic acid
CID 118558631
2-(6-aminopurin-9-yl)-N-spiro[5.5]undecan-3-ylacetamide
CID 136535043
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
CID 118558611
2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine
CID 118558846
N-(cyclohexylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine
CID 141297889
3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane
CID 144681740
3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;trifluoromethylcyclohexane
CID 144681763
N-(cyclohexylmethyl)-N-methyl-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51089004
1-(3-ethylpiperidin-1-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 51089174
N9-cyclohexylethyl-8-methoxycarbonyladenine
CID 54390366

Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide?
The IUPAC name of 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide (CID 90338243) is 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide.
What is the SMILES notation for 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide?
The canonical SMILES for 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide is CN(C)S(=O)(=O)NC(=O)c1nc(NCC2CCC2)c2c(ncn2CC2CCCCC2)n1.
What is the InChIKey of 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide?
The InChIKey is HGFFWRGUVALNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O3S/c1-26(2)31(29,30)25-20(28)19-23-17(21-11-14-9-6-10-14)16-18(24-19)22-13-27(16)12-15-7-4-3-5-8-15/h13-15H,3-12H2,1-2H3,(H,25,28)(H,21,23,24).
What are the key properties of 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide?
6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide is sourced from PubChem (CID 90338243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).