chempirical

Radotinib

C27H21F3N8OCAS 926037-48-1530.52 g/mol

Open in Covalent MOL file
NHNOHNNNNNFFFN
Alkyl halideSecondary amine

Properties

Molecular formula
C27H21F3N8O
Molar mass
530.52 g/mol
Exact mass
530.1790 Da
logP
6.13Crippen estimate
Polar surface area
114.0 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
6

Identifiers

CAS number
926037-48-1
SMILES
Cc1cn(-c2cc(N=C(O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey
DUPWHXBITIZIKZ-UHFFFAOYSA-N
InChI
InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)

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Names and synonyms

3 names
  • Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(2-pyrazinyl)-2-pyrimidinyl]amino]-
  • 4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(2-pyrazinyl)-2-pyrimidinyl]amino]benzamide
  • 4-Methyl-N-[3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl]-3-(4-(pyrazin-2-yl)pyrimidin-2-ylamino)benzamide

Work with Radotinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nilotinib641571-10-083 % similar Bafetinib859212-16-143 % similar 5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzenamine641571-11-138 % similar Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate917392-54-236 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-335 % similar 6-Methyl-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine152460-10-135 % similar N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine152460-09-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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