3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C21H17FN6O3S — CID 68870477

IUPAC3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(Oc4ccncc4)cc3)n2)c1
InChIInChI=1S/C21H17FN6O3S/c22-19-13-25-21(27-15-2-1-3-18(12-15)32(23,29)30)28-20(19)26-14-4-6-16(7-5-14)31-17-8-10-24-11-9-17/h1-13H,(H2,23,29,30)(H2,25,26,27,28)
InChIKeyUHGRJEXJQWFBLU-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.94
Rot. Bonds7

About 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68870477) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68870477
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Name3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(Oc4ccncc4)cc3)n2)c1
InChIInChI=1S/C21H17FN6O3S/c22-19-13-25-21(27-15-2-1-3-18(12-15)32(23,29)30)28-20(19)26-14-4-6-16(7-5-14)31-17-8-10-24-11-9-17/h1-13H,(H2,23,29,30)(H2,25,26,27,28)
InChIKeyUHGRJEXJQWFBLU-UHFFFAOYSA-N
XLogP3.94
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide
CID 68873644
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870207
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141168330
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 68870477) is 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(Oc4ccncc4)cc3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UHGRJEXJQWFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c22-19-13-25-21(27-15-2-1-3-18(12-15)32(23,29)30)28-20(19)26-14-4-6-16(7-5-14)31-17-8-10-24-11-9-17/h1-13H,(H2,23,29,30)(H2,25,26,27,28).
What are the key properties of 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 452.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68870477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).