N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C18H17FN6O3S — CID 88956661

IUPACN-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)cc1N=O
InChIInChI=1S/C18H17FN6O3S/c1-11-7-8-12(9-16(11)24-26)21-18-20-10-13(19)17(23-18)22-14-5-3-4-6-15(14)25-29(2,27)28/h3-10,25H,1-2H3,(H2,20,21,22,23)
InChIKeyDNUHDRPTXMWYIT-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.18
Rot. Bonds7

About N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 88956661) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID88956661
Molecular FormulaC18H17FN6O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC NameN-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)cc1N=O
InChIInChI=1S/C18H17FN6O3S/c1-11-7-8-12(9-16(11)24-26)21-18-20-10-13(19)17(23-18)22-14-5-3-4-6-15(14)25-29(2,27)28/h3-10,25H,1-2H3,(H2,20,21,22,23)
InChIKeyDNUHDRPTXMWYIT-UHFFFAOYSA-N
XLogP4.18
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
CID 89149888
N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46947003
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
CID 66884870
N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544747
N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
CID 58236307
N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
CID 90667458
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 88956661) is N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)cc1N=O.
What is the InChIKey of N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is DNUHDRPTXMWYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c1-11-7-8-12(9-16(11)24-26)21-18-20-10-13(19)17(23-18)22-14-5-3-4-6-15(14)25-29(2,27)28/h3-10,25H,1-2H3,(H2,20,21,22,23).
What are the key properties of N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 416.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 88956661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).