N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

C19H30N4O2S — CID 163070168

IUPACN-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCc1nc(C2CCCC2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)n1
InChIInChI=1S/C19H30N4O2S/c1-13-21-18(14-5-3-4-6-14)10-19(22-13)17-12-23-8-7-15(17)9-16(23)11-20-26(2,24)25/h10,14-17,20H,3-9,11-12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyJQZOFSLBYQCMAN-GVDBMIGSSA-N
MW378.54 g/mol
LogP2.17
Rot. Bonds5

About N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (PubChem CID 163070168) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
PubChem CID163070168
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCc1nc(C2CCCC2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)n1
InChIInChI=1S/C19H30N4O2S/c1-13-21-18(14-5-3-4-6-14)10-19(22-13)17-12-23-8-7-15(17)9-16(23)11-20-26(2,24)25/h10,14-17,20H,3-9,11-12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyJQZOFSLBYQCMAN-GVDBMIGSSA-N
XLogP2.17
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 40777025
5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 74734400
[5-[[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]furan-2-yl]methanol
CID 163169666
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 26742404
N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 74450869
N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796111
N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 163142726
N-[4-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40777240
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40776901
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
N-[4-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40776839
N-[[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (CID 163070168) is N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is Cc1nc(C2CCCC2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)n1.
What is the InChIKey of N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The InChIKey is JQZOFSLBYQCMAN-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-13-21-18(14-5-3-4-6-14)10-19(22-13)17-12-23-8-7-15(17)9-16(23)11-20-26(2,24)25/h10,14-17,20H,3-9,11-12H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide has a molecular weight of 378.54 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 163070168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).