N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide

C20H14F3N5O2S — CID 118115908

IUPACN-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)cc23)c1F
InChIInChI=1S/C20H14F3N5O2S/c1-31(29,30)28-16-7-5-14(21)18(17(16)22)27-20-13-9-11(4-6-15(13)25-10-26-20)12-3-2-8-24-19(12)23/h2-10,28H,1H3,(H,25,26,27)
InChIKeyVSAUMZYYZYHESK-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.22
Rot. Bonds5

About N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide

N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 118115908) has the molecular formula C20H14F3N5O2S and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID118115908
Molecular FormulaC20H14F3N5O2S
Molecular Weight445.43 g/mol
Exact Mass445.08
IUPAC NameN-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)cc23)c1F
InChIInChI=1S/C20H14F3N5O2S/c1-31(29,30)28-16-7-5-14(21)18(17(16)22)27-20-13-9-11(4-6-15(13)25-10-26-20)12-3-2-8-24-19(12)23/h2-10,28H,1H3,(H,25,26,27)
InChIKeyVSAUMZYYZYHESK-UHFFFAOYSA-N
XLogP4.22
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137165
N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115453
N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115635
N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115630
N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118115644
N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137170
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282
N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 71570869
3-[[6-(4-chlorophenyl)quinazolin-4-yl]amino]-2,6-difluorophenol
CID 86766693
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclopentanesulfonamide
CID 127047243
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 57343868
N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 158691583

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide (CID 118115908) is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is VSAUMZYYZYHESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2S/c1-31(29,30)28-16-7-5-14(21)18(17(16)22)27-20-13-9-11(4-6-15(13)25-10-26-20)12-3-2-8-24-19(12)23/h2-10,28H,1H3,(H,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 445.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 118115908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).