4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C22H24F4N6O3S — CID 156638696

IUPAC4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)nc2C)c(F)c1
InChIInChI=1S/C22H24F4N6O3S/c1-13-28-18(12-32(13)19-5-4-15(35-2)10-17(19)23)20-16(22(24,25)26)11-27-21(30-20)29-14-6-8-31(9-7-14)36(3,33)34/h4-5,10-12,14H,6-9H2,1-3H3,(H,27,29,30)
InChIKeyYCMUXJDONLSSDI-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.64
Rot. Bonds6

About 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 156638696) has the molecular formula C22H24F4N6O3S and a molecular weight of 528.53 g/mol. Its IUPAC name is 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID156638696
Molecular FormulaC22H24F4N6O3S
Molecular Weight528.53 g/mol
Exact Mass528.16
IUPAC Name4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)nc2C)c(F)c1
InChIInChI=1S/C22H24F4N6O3S/c1-13-28-18(12-32(13)19-5-4-15(35-2)10-17(19)23)20-16(22(24,25)26)11-27-21(30-20)29-14-6-8-31(9-7-14)36(3,33)34/h4-5,10-12,14H,6-9H2,1-3H3,(H,27,29,30)
InChIKeyYCMUXJDONLSSDI-UHFFFAOYSA-N
XLogP3.64
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 158352710
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
4-(2-cyclopentyloxy-1,3-thiazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 169183670
ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 169183665
N-ethyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 169183740
5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 169183655
4-(5-fluoro-6-propan-2-yloxy-3-pyridinyl)-5-methoxy-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617205
3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde
CID 169183691
5-chloro-4-N-(3-methoxyphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 118709980
2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
CID 169183781
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 156638696) is 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is COc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)nc2C)c(F)c1.
What is the InChIKey of 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YCMUXJDONLSSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N6O3S/c1-13-28-18(12-32(13)19-5-4-15(35-2)10-17(19)23)20-16(22(24,25)26)11-27-21(30-20)29-14-6-8-31(9-7-14)36(3,33)34/h4-5,10-12,14H,6-9H2,1-3H3,(H,27,29,30).
What are the key properties of 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 528.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-4-methoxyphenyl)-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 156638696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).