3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C21H20FN7O2S — CID 69283085

IUPAC3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(NCCc3ccc(-c4ncc[nH]4)cc3)n2)c1
InChIInChI=1S/C21H20FN7O2S/c22-18-13-27-21(28-16-2-1-3-17(12-16)32(23,30)31)29-20(18)24-9-8-14-4-6-15(7-5-14)19-25-10-11-26-19/h1-7,10-13H,8-9H2,(H,25,26)(H2,23,30,31)(H2,24,27,28,29)
InChIKeyJHNOJEAPMDSVEK-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.05
Rot. Bonds8

About 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69283085) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69283085
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(NCCc3ccc(-c4ncc[nH]4)cc3)n2)c1
InChIInChI=1S/C21H20FN7O2S/c22-18-13-27-21(28-16-2-1-3-17(12-16)32(23,30)31)29-20(18)24-9-8-14-4-6-15(7-5-14)19-25-10-11-26-19/h1-7,10-13H,8-9H2,(H,25,26)(H2,23,30,31)(H2,24,27,28,29)
InChIKeyJHNOJEAPMDSVEK-UHFFFAOYSA-N
XLogP3.05
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870207
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047169
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820838
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 24743541

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 69283085) is 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(NCCc3ccc(-c4ncc[nH]4)cc3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is JHNOJEAPMDSVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c22-18-13-27-21(28-16-2-1-3-17(12-16)32(23,30)31)29-20(18)24-9-8-14-4-6-15(7-5-14)19-25-10-11-26-19/h1-7,10-13H,8-9H2,(H,25,26)(H2,23,30,31)(H2,24,27,28,29).
What are the key properties of 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 453.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69283085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).