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

C26H34F3N5S — CID 170952957

IUPACethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC.CCC1CCC(Sc2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(C)c4)n3)c(C)c2)CC1
InChIInChI=1S/C24H28F3N5S.C2H6/c1-4-16-5-7-18(8-6-16)33-19-9-10-21(15(2)11-19)30-23-28-13-20(24(25,26)27)22(31-23)17-12-29-32(3)14-17;1-2/h9-14,16,18H,4-8H2,1-3H3,(H,28,30,31);1-2H3
InChIKeyIKSZRLLJASLCMM-UHFFFAOYSA-N
MW505.65 g/mol
LogP8.04
Rot. Bonds6

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

ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170952957) has the molecular formula C26H34F3N5S and a molecular weight of 505.65 g/mol. Its IUPAC name is ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Nameethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170952957
Molecular FormulaC26H34F3N5S
Molecular Weight505.65 g/mol
Exact Mass505.25
IUPAC Nameethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC.CCC1CCC(Sc2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(C)c4)n3)c(C)c2)CC1
InChIInChI=1S/C24H28F3N5S.C2H6/c1-4-16-5-7-18(8-6-16)33-19-9-10-21(15(2)11-19)30-23-28-13-20(24(25,26)27)22(31-23)17-12-29-32(3)14-17;1-2/h9-14,16,18H,4-8H2,1-3H3,(H,28,30,31);1-2H3
InChIKeyIKSZRLLJASLCMM-UHFFFAOYSA-N
XLogP8.04
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952188
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-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170954031
1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 177052201
1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
CID 177052382
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
1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid
CID 177052197
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158058204
2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
CID 171598746
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170952957) is ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC.CCC1CCC(Sc2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(C)c4)n3)c(C)c2)CC1.
What is the InChIKey of ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IKSZRLLJASLCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5S.C2H6/c1-4-16-5-7-18(8-6-16)33-19-9-10-21(15(2)11-19)30-23-28-13-20(24(25,26)27)22(31-23)17-12-29-32(3)14-17;1-2/h9-14,16,18H,4-8H2,1-3H3,(H,28,30,31);1-2H3.
What are the key properties of ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 505.65 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170952957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).