2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

C25H21BrFN5OS — CID 166118369

IUPAC2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C25H21BrFN5OS/c1-15-12-17(34-14-16-6-3-2-4-7-16)10-11-20(15)31-25-29-13-18(26)24(32-25)30-21-9-5-8-19(27)22(21)23(28)33/h2-13H,14H2,1H3,(H2,28,33)(H2,29,30,31,32)
InChIKeyDNJNCASFDGIAEE-UHFFFAOYSA-N
MW538.45 g/mol
LogP6.57
Rot. Bonds8

About 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 166118369) has the molecular formula C25H21BrFN5OS and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID166118369
Molecular FormulaC25H21BrFN5OS
Molecular Weight538.45 g/mol
Exact Mass537.06
IUPAC Name2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C25H21BrFN5OS/c1-15-12-17(34-14-16-6-3-2-4-7-16)10-11-20(15)31-25-29-13-18(26)24(32-25)30-21-9-5-8-19(27)22(21)23(28)33/h2-13H,14H2,1H3,(H2,28,33)(H2,29,30,31,32)
InChIKeyDNJNCASFDGIAEE-UHFFFAOYSA-N
XLogP6.57
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
CID 175533419
2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine
CID 166117845
2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 170953198
2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 165416258
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 176674235
2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
CID 171598746
2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155168882
2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 164771835
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-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide
CID 165003813
N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide
CID 166118268

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (CID 166118369) is 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1.
What is the InChIKey of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is DNJNCASFDGIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN5OS/c1-15-12-17(34-14-16-6-3-2-4-7-16)10-11-20(15)31-25-29-13-18(26)24(32-25)30-21-9-5-8-19(27)22(21)23(28)33/h2-13H,14H2,1H3,(H2,28,33)(H2,29,30,31,32).
What are the key properties of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 538.45 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 166118369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).