N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide

C18H14F2N6O2S — CID 46947003

IUPACN-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C#N)cc2F)ncc1F
InChIInChI=1S/C18H14F2N6O2S/c1-29(27,28)26-16-5-3-2-4-15(16)23-17-13(20)10-22-18(25-17)24-14-7-6-11(9-21)8-12(14)19/h2-8,10,26H,1H3,(H2,22,23,24,25)
InChIKeyVBYHWCLXRCJFRV-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.49
Rot. Bonds6

About N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 46947003) has the molecular formula C18H14F2N6O2S and a molecular weight of 416.41 g/mol. Its IUPAC name is N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID46947003
Molecular FormulaC18H14F2N6O2S
Molecular Weight416.41 g/mol
Exact Mass416.09
IUPAC NameN-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C#N)cc2F)ncc1F
InChIInChI=1S/C18H14F2N6O2S/c1-29(27,28)26-16-5-3-2-4-15(16)23-17-13(20)10-22-18(25-17)24-14-7-6-11(9-21)8-12(14)19/h2-8,10,26H,1H3,(H2,22,23,24,25)
InChIKeyVBYHWCLXRCJFRV-UHFFFAOYSA-N
XLogP3.49
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431
N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159610595
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
CID 89149888
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 46947003) is N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C#N)cc2F)ncc1F.
What is the InChIKey of N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is VBYHWCLXRCJFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O2S/c1-29(27,28)26-16-5-3-2-4-15(16)23-17-13(20)10-22-18(25-17)24-14-7-6-11(9-21)8-12(14)19/h2-8,10,26H,1H3,(H2,22,23,24,25).
What are the key properties of N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 416.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 46947003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).