3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride

C18H14BrClFN5O3S — CID 175533419

IUPAC3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
SMILESCc1c(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cccc1S(=O)(=O)Cl
InChIInChI=1S/C18H14BrClFN5O3S/c1-9-12(5-3-7-14(9)30(20,28)29)25-18-23-8-10(19)17(26-18)24-13-6-2-4-11(21)15(13)16(22)27/h2-8H,1H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyVDJOVHTXUSUEJO-UHFFFAOYSA-N
MW514.76 g/mol
LogP4.20
Rot. Bonds6

About 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride

3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride (PubChem CID 175533419) has the molecular formula C18H14BrClFN5O3S and a molecular weight of 514.76 g/mol. Its IUPAC name is 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
PubChem CID175533419
Molecular FormulaC18H14BrClFN5O3S
Molecular Weight514.76 g/mol
Exact Mass512.97
IUPAC Name3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
SMILESCc1c(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cccc1S(=O)(=O)Cl
InChIInChI=1S/C18H14BrClFN5O3S/c1-9-12(5-3-7-14(9)30(20,28)29)25-18-23-8-10(19)17(26-18)24-13-6-2-4-11(21)15(13)16(22)27/h2-8H,1H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyVDJOVHTXUSUEJO-UHFFFAOYSA-N
XLogP4.20
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.76
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 165416258
2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 166118369
2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 164771835
2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155168882
2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine
CID 164953429
2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155706072
5-bromo-N-(3-chloro-2-methylphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80927863
5-bromo-4-N-(3-bromo-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 107638633
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-(2-fluoro-5-phenylanilino)-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145747
2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155706093
2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155184803

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride (CID 175533419) is 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride is Cc1c(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cccc1S(=O)(=O)Cl.
What is the InChIKey of 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride?
The InChIKey is VDJOVHTXUSUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClFN5O3S/c1-9-12(5-3-7-14(9)30(20,28)29)25-18-23-8-10(19)17(26-18)24-13-6-2-4-11(21)15(13)16(22)27/h2-8H,1H3,(H2,22,27)(H2,23,24,25,26).
What are the key properties of 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride?
3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride has a molecular weight of 514.76 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 175533419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).