3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

C19H15ClF6N6O5S — CID 89306733

IUPAC3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14ClF3N6O3S.C2HF3O2/c1-22-31(28,29)11-3-4-13(30-17(19,20)21)12(6-11)26-15-7-16(25-9-24-15)27-14-5-2-10(18)8-23-14;3-2(4,5)1(6)7/h2-9,22H,1H3,(H2,23,24,25,26,27);(H,6,7)
InChIKeyHUIAVMAZTPTXHL-UHFFFAOYSA-N
MW588.87 g/mol
LogP4.45
Rot. Bonds7

About 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 89306733) has the molecular formula C19H15ClF6N6O5S and a molecular weight of 588.87 g/mol. Its IUPAC name is 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID89306733
Molecular FormulaC19H15ClF6N6O5S
Molecular Weight588.87 g/mol
Exact Mass588.04
IUPAC Name3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14ClF3N6O3S.C2HF3O2/c1-22-31(28,29)11-3-4-13(30-17(19,20)21)12(6-11)26-15-7-16(25-9-24-15)27-14-5-2-10(18)8-23-14;3-2(4,5)1(6)7/h2-9,22H,1H3,(H2,23,24,25,26,27);(H,6,7)
InChIKeyHUIAVMAZTPTXHL-UHFFFAOYSA-N
XLogP4.45
TPSA155.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.87
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139805
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522
[[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89307016
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53330214
4-N-(2-chloro-5-ethylsulfonylphenyl)-6-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine
CID 147755411
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
[[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306654
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 71139141
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
CID 67325426

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 89306733) is 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HUIAVMAZTPTXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O3S.C2HF3O2/c1-22-31(28,29)11-3-4-13(30-17(19,20)21)12(6-11)26-15-7-16(25-9-24-15)27-14-5-2-10(18)8-23-14;3-2(4,5)1(6)7/h2-9,22H,1H3,(H2,23,24,25,26,27);(H,6,7).
What are the key properties of 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.87 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89306733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).