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

C25H24FN5O2S — CID 53048980

IUPAC5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3)n2)cc1
InChIInChI=1S/C25H24FN5O2S/c1-16-4-8-21(9-5-16)29-25-27-18(3)14-24(30-25)28-20-10-12-22(13-11-20)31-34(32,33)23-15-19(26)7-6-17(23)2/h4-15,31H,1-3H3,(H2,27,28,29,30)
InChIKeyYJVGVUCIJMXKAH-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.83
Rot. Bonds7

About 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 53048980) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID53048980
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3)n2)cc1
InChIInChI=1S/C25H24FN5O2S/c1-16-4-8-21(9-5-16)29-25-27-18(3)14-24(30-25)28-20-10-12-22(13-11-20)31-34(32,33)23-15-19(26)7-6-17(23)2/h4-15,31H,1-3H3,(H2,27,28,29,30)
InChIKeyYJVGVUCIJMXKAH-UHFFFAOYSA-N
XLogP5.83
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

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
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 121032523
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 27536941
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
4-fluoro-2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297852
2-N-(3,4-dimethylphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927325
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122287451
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide
CID 53048985

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 53048980) is 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3)n2)cc1.
What is the InChIKey of 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is YJVGVUCIJMXKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-16-4-8-21(9-5-16)29-25-27-18(3)14-24(30-25)28-20-10-12-22(13-11-20)31-34(32,33)23-15-19(26)7-6-17(23)2/h4-15,31H,1-3H3,(H2,27,28,29,30).
What are the key properties of 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 477.57 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 53048980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).