5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine

C21H25FN6O2S — CID 92617570

IUPAC5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESCN(C)c1ncc(-c2ccccc2F)c([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)n1
InChIInChI=1S/C21H25FN6O2S/c1-26(2)21-23-11-17(16-8-4-5-9-18(16)22)20(25-21)15-7-6-10-28(12-15)31(29,30)19-13-27(3)14-24-19/h4-5,8-9,11,13-15H,6-7,10,12H2,1-3H3/t15-/m0/s1
InChIKeyDWBZJHWPSWQUJL-HNNXBMFYSA-N
MW444.54 g/mol
LogP2.65
Rot. Bonds5

About 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine

5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 92617570) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID92617570
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESCN(C)c1ncc(-c2ccccc2F)c([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)n1
InChIInChI=1S/C21H25FN6O2S/c1-26(2)21-23-11-17(16-8-4-5-9-18(16)22)20(25-21)15-7-6-10-28(12-15)31(29,30)19-13-27(3)14-24-19/h4-5,8-9,11,13-15H,6-7,10,12H2,1-3H3/t15-/m0/s1
InChIKeyDWBZJHWPSWQUJL-HNNXBMFYSA-N
XLogP2.65
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(benzenesulfonyl)piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266464
2-(2-fluorophenyl)-6-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810657
[(3R)-3-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 92617503
4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 95836596
2-(2-methoxyphenyl)-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrazine
CID 110255183
[(3R)-3-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92617366
5-methyl-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidine
CID 95824666
5-(2-fluorophenyl)-N,N-dimethyl-4-piperidin-4-ylpyrimidin-2-amine
CID 110094374
N-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958662
(3R)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708374
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708373
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-6-(3-methylphenyl)pyridine
CID 110249966

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (CID 92617570) is 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is CN(C)c1ncc(-c2ccccc2F)c([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)n1.
What is the InChIKey of 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is DWBZJHWPSWQUJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-26(2)21-23-11-17(16-8-4-5-9-18(16)22)20(25-21)15-7-6-10-28(12-15)31(29,30)19-13-27(3)14-24-19/h4-5,8-9,11,13-15H,6-7,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 444.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 92617570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).