3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide

C20H19ClF2N6O3S — CID 46947589

IUPAC3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide
SMILESCCNC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3cccc(F)c3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C20H19ClF2N6O3S/c1-3-24-19(30)11-7-8-13(22)16(9-11)27-20-25-10-12(21)18(28-20)26-15-6-4-5-14(23)17(15)29-33(2,31)32/h4-10,29H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28)
InChIKeyTWMSMTZGBRCCOB-UHFFFAOYSA-N
MW496.93 g/mol
LogP4.02
Rot. Bonds8

About 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide

3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide (PubChem CID 46947589) has the molecular formula C20H19ClF2N6O3S and a molecular weight of 496.93 g/mol. Its IUPAC name is 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide
PubChem CID46947589
Molecular FormulaC20H19ClF2N6O3S
Molecular Weight496.93 g/mol
Exact Mass496.09
IUPAC Name3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide
SMILESCCNC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3cccc(F)c3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C20H19ClF2N6O3S/c1-3-24-19(30)11-7-8-13(22)16(9-11)27-20-25-10-12(21)18(28-20)26-15-6-4-5-14(23)17(15)29-33(2,31)32/h4-10,29H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28)
InChIKeyTWMSMTZGBRCCOB-UHFFFAOYSA-N
XLogP4.02
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide 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

3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396
N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 160967835
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
CID 51347224
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid
CID 140546195
5-chloro-4-N-(2,3-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80797692
[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66886013
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533885
N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide?
The IUPAC name of 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide (CID 46947589) is 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide?
The canonical SMILES for 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide is CCNC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3cccc(F)c3NS(C)(=O)=O)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide?
The InChIKey is TWMSMTZGBRCCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O3S/c1-3-24-19(30)11-7-8-13(22)16(9-11)27-20-25-10-12(21)18(28-20)26-15-6-4-5-14(23)17(15)29-33(2,31)32/h4-10,29H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide?
3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide has a molecular weight of 496.93 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 46947589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).