3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C20H17F3N6O3S — CID 71139141

IUPAC3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C#N)cc3)ncn2)c1
InChIInChI=1S/C20H17F3N6O3S/c1-25-33(30,31)15-6-7-17(32-11-20(21,22)23)16(8-15)29-19-9-18(26-12-27-19)28-14-4-2-13(10-24)3-5-14/h2-9,12,25H,11H2,1H3,(H2,26,27,28,29)
InChIKeyFGQOYCHWLCCZBN-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.68
Rot. Bonds8

About 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 71139141) has the molecular formula C20H17F3N6O3S and a molecular weight of 478.46 g/mol. Its IUPAC name is 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID71139141
Molecular FormulaC20H17F3N6O3S
Molecular Weight478.46 g/mol
Exact Mass478.10
IUPAC Name3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C#N)cc3)ncn2)c1
InChIInChI=1S/C20H17F3N6O3S/c1-25-33(30,31)15-6-7-17(32-11-20(21,22)23)16(8-15)29-19-9-18(26-12-27-19)28-14-4-2-13(10-24)3-5-14/h2-9,12,25H,11H2,1H3,(H2,26,27,28,29)
InChIKeyFGQOYCHWLCCZBN-UHFFFAOYSA-N
XLogP3.68
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 71139486
6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 158062441
3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53330214
[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306627
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43382810
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine
CID 162043465
4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
CID 158566706
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
CID 67325426
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 71139141) is 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C#N)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is FGQOYCHWLCCZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O3S/c1-25-33(30,31)15-6-7-17(32-11-20(21,22)23)16(8-15)29-19-9-18(26-12-27-19)28-14-4-2-13(10-24)3-5-14/h2-9,12,25H,11H2,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 478.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 71139141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).