N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C24H28F3N5O2S — CID 170952188

IUPACN-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC1CCC(S(=O)(=O)c2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(C)c4)n3)c(C)c2)CC1
InChIInChI=1S/C24H28F3N5O2S/c1-4-16-5-7-18(8-6-16)35(33,34)19-9-10-21(15(2)11-19)30-23-28-13-20(24(25,26)27)22(31-23)17-12-29-32(3)14-17/h9-14,16,18H,4-8H2,1-3H3,(H,28,30,31)
InChIKeyRYYKRTYVWBYUAO-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.69
Rot. Bonds6

About N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170952188) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170952188
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC NameN-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC1CCC(S(=O)(=O)c2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(C)c4)n3)c(C)c2)CC1
InChIInChI=1S/C24H28F3N5O2S/c1-4-16-5-7-18(8-6-16)35(33,34)19-9-10-21(15(2)11-19)30-23-28-13-20(24(25,26)27)22(31-23)17-12-29-32(3)14-17/h9-14,16,18H,4-8H2,1-3H3,(H,28,30,31)
InChIKeyRYYKRTYVWBYUAO-UHFFFAOYSA-N
XLogP5.69
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952957
N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171598582
N-[4-(4-ethyl-5-methylhexyl)sulfinyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953678
N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952768
N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170954031
3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170951974
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052010
3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535094
4-cyclopropylsulfonyl-1-methyl-2-(trifluoromethyl)benzene
CID 71114454
3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid
CID 174235478

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170952188) is N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCC1CCC(S(=O)(=O)c2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(C)c4)n3)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RYYKRTYVWBYUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-4-16-5-7-18(8-6-16)35(33,34)19-9-10-21(15(2)11-19)30-23-28-13-20(24(25,26)27)22(31-23)17-12-29-32(3)14-17/h9-14,16,18H,4-8H2,1-3H3,(H,28,30,31).
What are the key properties of N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 507.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170952188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).