2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C19H15BrFN7O3S — CID 165416258

IUPAC2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESN#CCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1
InChIInChI=1S/C19H15BrFN7O3S/c20-13-10-24-19(26-11-4-6-12(7-5-11)32(30,31)25-9-8-22)28-18(13)27-15-3-1-2-14(21)16(15)17(23)29/h1-7,10,25H,9H2,(H2,23,29)(H2,24,26,27,28)
InChIKeyJFPLXLDERUBJPU-UHFFFAOYSA-N
MW520.34 g/mol
LogP2.77
Rot. Bonds8

About 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 165416258) has the molecular formula C19H15BrFN7O3S and a molecular weight of 520.34 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID165416258
Molecular FormulaC19H15BrFN7O3S
Molecular Weight520.34 g/mol
Exact Mass519.01
IUPAC Name2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESN#CCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1
InChIInChI=1S/C19H15BrFN7O3S/c20-13-10-24-19(26-11-4-6-12(7-5-11)32(30,31)25-9-8-22)28-18(13)27-15-3-1-2-14(21)16(15)17(23)29/h1-7,10,25H,9H2,(H2,23,29)(H2,24,26,27,28)
InChIKeyJFPLXLDERUBJPU-UHFFFAOYSA-N
XLogP2.77
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.34
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155168882
3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
CID 175533419
2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 175886711
CID 171081342
CID 171081342
2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 164771835
2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 166118369
2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 171070434
2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 175886706
2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 175873949
2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155706072
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 175874017

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 165416258) is 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is N#CCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1.
What is the InChIKey of 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is JFPLXLDERUBJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN7O3S/c20-13-10-24-19(26-11-4-6-12(7-5-11)32(30,31)25-9-8-22)28-18(13)27-15-3-1-2-14(21)16(15)17(23)29/h1-7,10,25H,9H2,(H2,23,29)(H2,24,26,27,28).
What are the key properties of 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 520.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 165416258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).