3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C20H19ClF3N5O5S — CID 71139234

IUPAC3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)c(OC)c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN5O3S.C2HF3O2/c1-20-28(25,26)14-5-3-4-12(8-14)23-17-10-18(22-11-21-17)24-13-6-7-15(19)16(9-13)27-2;3-2(4,5)1(6)7/h3-11,20H,1-2H3,(H2,21,22,23,24);(H,6,7)
InChIKeyOSKFMSYUYYBOOC-UHFFFAOYSA-N
MW533.92 g/mol
LogP4.17
Rot. Bonds7

About 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71139234) has the molecular formula C20H19ClF3N5O5S and a molecular weight of 533.92 g/mol. Its IUPAC name is 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71139234
Molecular FormulaC20H19ClF3N5O5S
Molecular Weight533.92 g/mol
Exact Mass533.07
IUPAC Name3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)c(OC)c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN5O3S.C2HF3O2/c1-20-28(25,26)14-5-3-4-12(8-14)23-17-10-18(22-11-21-17)24-13-6-7-15(19)16(9-13)27-2;3-2(4,5)1(6)7/h3-11,20H,1-2H3,(H2,21,22,23,24);(H,6,7)
InChIKeyOSKFMSYUYYBOOC-UHFFFAOYSA-N
XLogP4.17
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.92
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340217
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139657
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 71139234) is 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)c(OC)c3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OSKFMSYUYYBOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S.C2HF3O2/c1-20-28(25,26)14-5-3-4-12(8-14)23-17-10-18(22-11-21-17)24-13-6-7-15(19)16(9-13)27-2;3-2(4,5)1(6)7/h3-11,20H,1-2H3,(H2,21,22,23,24);(H,6,7).
What are the key properties of 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.92 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71139234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).