N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide

C22H31N5O3S — CID 92624187

IUPACN-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
SMILESCNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H31N5O3S/c1-15-9-10-19(12-16(15)2)31(29,30)27-11-7-6-8-20(27)22-24-18(13-21(23-4)25-22)14-26(5)17(3)28/h9-10,12-13,20H,6-8,11,14H2,1-5H3,(H,23,24,25)/t20-/m0/s1
InChIKeyXDQASPCESWEUJL-FQEVSTJZSA-N
MW445.59 g/mol
LogP3.03
Rot. Bonds6

About N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide

N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide (PubChem CID 92624187) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
PubChem CID92624187
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
SMILESCNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H31N5O3S/c1-15-9-10-19(12-16(15)2)31(29,30)27-11-7-6-8-20(27)22-24-18(13-21(23-4)25-22)14-26(5)17(3)28/h9-10,12-13,20H,6-8,11,14H2,1-5H3,(H,23,24,25)/t20-/m0/s1
InChIKeyXDQASPCESWEUJL-FQEVSTJZSA-N
XLogP3.03
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide with MolForge

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Related Compounds

N-[[2-[1-(benzenesulfonyl)pyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110092328
N-[[6-(dimethylamino)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624254
N-[[6-(dimethylamino)-2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624253
N-methyl-N-[[6-(methylamino)-2-[1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 110259551
N-methyl-N-[[6-(methylamino)-2-[(2S)-1-(2-phenoxyacetyl)piperidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 92624243
N-[[2-[(2R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624250
N-[[2-[1-(diethylsulfamoyl)piperidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110259592
N-methyl-N-[[6-(methylamino)-2-[1-[(1,2,6-trimethylindol-3-yl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 110092340
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249776
N-[[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624317
1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586818
N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide
CID 92638531

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide (CID 92624187) is N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide is CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)c(C)c2)n1.
What is the InChIKey of N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide?
The InChIKey is XDQASPCESWEUJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-15-9-10-19(12-16(15)2)31(29,30)27-11-7-6-8-20(27)22-24-18(13-21(23-4)25-22)14-26(5)17(3)28/h9-10,12-13,20H,6-8,11,14H2,1-5H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide?
N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide has a molecular weight of 445.59 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 92624187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).