N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H21F3N6O5S — CID 71139657

IUPACN-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4c(C)cc(=O)[nH]c4c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N6O3S.C2HF3O2/c1-13-8-21(28)27-18-10-15(6-7-17(13)18)26-20-11-19(23-12-24-20)25-14-4-3-5-16(9-14)31(29,30)22-2;3-2(4,5)1(6)7/h3-12,22H,1-2H3,(H,27,28)(H2,23,24,25,26);(H,6,7)
InChIKeyQZDNSUHRJHPBHB-UHFFFAOYSA-N
MW550.52 g/mol
LogP3.66
Rot. Bonds6

About N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71139657) has the molecular formula C23H21F3N6O5S and a molecular weight of 550.52 g/mol. Its IUPAC name is N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71139657
Molecular FormulaC23H21F3N6O5S
Molecular Weight550.52 g/mol
Exact Mass550.12
IUPAC NameN-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4c(C)cc(=O)[nH]c4c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N6O3S.C2HF3O2/c1-13-8-21(28)27-18-10-15(6-7-17(13)18)26-20-11-19(23-12-24-20)25-14-4-3-5-16(9-14)31(29,30)22-2;3-2(4,5)1(6)7/h3-12,22H,1-2H3,(H,27,28)(H2,23,24,25,26);(H,6,7)
InChIKeyQZDNSUHRJHPBHB-UHFFFAOYSA-N
XLogP3.66
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397
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
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide
CID 67376697
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340217
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4c(C)cc(=O)[nH]c4c3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZDNSUHRJHPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S.C2HF3O2/c1-13-8-21(28)27-18-10-15(6-7-17(13)18)26-20-11-19(23-12-24-20)25-14-4-3-5-16(9-14)31(29,30)22-2;3-2(4,5)1(6)7/h3-12,22H,1-2H3,(H,27,28)(H2,23,24,25,26);(H,6,7).
What are the key properties of N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71139657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).