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

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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).