N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide

C21H24FN5O5S — CID 90864546

IUPACN-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1F
InChIInChI=1S/C21H24FN5O5S/c1-5-33(28,29)27-16-9-7-6-8-15(16)25-20-14(22)12-23-21(26-20)24-13-10-17(30-2)19(32-4)18(11-13)31-3/h6-12,27H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyGHBJGRCWARZFEF-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.89
Rot. Bonds10

About N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide

N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide (PubChem CID 90864546) has the molecular formula C21H24FN5O5S and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
PubChem CID90864546
Molecular FormulaC21H24FN5O5S
Molecular Weight477.52 g/mol
Exact Mass477.15
IUPAC NameN-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1F
InChIInChI=1S/C21H24FN5O5S/c1-5-33(28,29)27-16-9-7-6-8-15(16)25-20-14(22)12-23-21(26-20)24-13-10-17(30-2)19(32-4)18(11-13)31-3/h6-12,27H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyGHBJGRCWARZFEF-UHFFFAOYSA-N
XLogP3.89
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate
CID 67286108
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159610595

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide (CID 90864546) is N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1F.
What is the InChIKey of N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The InChIKey is GHBJGRCWARZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5S/c1-5-33(28,29)27-16-9-7-6-8-15(16)25-20-14(22)12-23-21(26-20)24-13-10-17(30-2)19(32-4)18(11-13)31-3/h6-12,27H,5H2,1-4H3,(H2,23,24,25,26).
What are the key properties of N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide has a molecular weight of 477.52 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide is sourced from PubChem (CID 90864546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).