N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

C25H22F3N5O3S — CID 122296240

IUPACN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H22F3N5O3S/c1-16-7-9-19(10-8-16)31-24-29-17(2)15-23(32-24)30-18-11-13-20(14-12-18)33-37(34,35)22-6-4-3-5-21(22)36-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32)
InChIKeyHSIYVBODJGCPKX-UHFFFAOYSA-N
MW529.54 g/mol
LogP6.28
Rot. Bonds8

About N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122296240) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID122296240
Molecular FormulaC25H22F3N5O3S
Molecular Weight529.54 g/mol
Exact Mass529.14
IUPAC NameN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H22F3N5O3S/c1-16-7-9-19(10-8-16)31-24-29-17(2)15-23(32-24)30-18-11-13-20(14-12-18)33-37(34,35)22-6-4-3-5-21(22)36-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32)
InChIKeyHSIYVBODJGCPKX-UHFFFAOYSA-N
XLogP6.28
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296035
4-fluoro-2-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122286910
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
6-methyl-N-(4-methylphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122346524
4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine
CID 122348539
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122324764
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 27536941
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 122296240) is N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HSIYVBODJGCPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c1-16-7-9-19(10-8-16)31-24-29-17(2)15-23(32-24)30-18-11-13-20(14-12-18)33-37(34,35)22-6-4-3-5-21(22)36-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 529.54 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122296240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).