N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H21F3N6O2S — CID 170952768

IUPACN-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)C2CCNCC2)c#cc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C21H21F3N6O2S/c1-13-9-16(33(31,32)15-5-7-25-8-6-15)3-4-18(13)28-20-26-11-17(21(22,23)24)19(29-20)14-10-27-30(2)12-14/h9-12,15,25H,5-8H2,1-2H3,(H,26,28,29)
InChIKeyISUCQKHPLMBURE-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.07
Rot. Bonds5

About N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170952768) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170952768
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC NameN-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)C2CCNCC2)c#cc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C21H21F3N6O2S/c1-13-9-16(33(31,32)15-5-7-25-8-6-15)3-4-18(13)28-20-26-11-17(21(22,23)24)19(29-20)14-10-27-30(2)12-14/h9-12,15,25H,5-8H2,1-2H3,(H,26,28,29)
InChIKeyISUCQKHPLMBURE-UHFFFAOYSA-N
XLogP3.07
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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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
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170954031
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952957
N-[4-(4-ethyl-5-methylhexyl)sulfinyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953678
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
N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 155688715
3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535084
1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazolidin-2-one
CID 178013024
3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535094

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 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) is N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(S(=O)(=O)C2CCNCC2)c#cc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1.
What is the InChIKey of N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ISUCQKHPLMBURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c1-13-9-16(33(31,32)15-5-7-25-8-6-15)3-4-18(13)28-20-26-11-17(21(22,23)24)19(29-20)14-10-27-30(2)12-14/h9-12,15,25H,5-8H2,1-2H3,(H,26,28,29).
What are the key properties of N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 478.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170952768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).