4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C21H24BrFN6O2S — CID 158352710

IUPAC4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(-c2cccc(Br)c2F)c(C)n1
InChIInChI=1S/C21H24BrFN6O2S/c1-13-11-24-21(26-15-7-9-28(10-8-15)32(3,30)31)27-20(13)17-12-29(14(2)25-17)18-6-4-5-16(22)19(18)23/h4-6,11-12,15H,7-10H2,1-3H3,(H,24,26,27)
InChIKeyGSMXXIYMNLYAFQ-UHFFFAOYSA-N
MW523.43 g/mol
LogP3.68
Rot. Bonds5

About 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 158352710) has the molecular formula C21H24BrFN6O2S and a molecular weight of 523.43 g/mol. Its IUPAC name is 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID158352710
Molecular FormulaC21H24BrFN6O2S
Molecular Weight523.43 g/mol
Exact Mass522.08
IUPAC Name4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(-c2cccc(Br)c2F)c(C)n1
InChIInChI=1S/C21H24BrFN6O2S/c1-13-11-24-21(26-15-7-9-28(10-8-15)32(3,30)31)27-20(13)17-12-29(14(2)25-17)18-6-4-5-16(22)19(18)23/h4-6,11-12,15H,7-10H2,1-3H3,(H,24,26,27)
InChIKeyGSMXXIYMNLYAFQ-UHFFFAOYSA-N
XLogP3.68
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 156638696
4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen
CID 156638634
3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile
CID 158896200
5-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 160795123
[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol
CID 159540142
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine
CID 170739896

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 158352710) is 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is Cc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(-c2cccc(Br)c2F)c(C)n1.
What is the InChIKey of 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is GSMXXIYMNLYAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN6O2S/c1-13-11-24-21(26-15-7-9-28(10-8-15)32(3,30)31)27-20(13)17-12-29(14(2)25-17)18-6-4-5-16(22)19(18)23/h4-6,11-12,15H,7-10H2,1-3H3,(H,24,26,27).
What are the key properties of 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 523.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 158352710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).