chempirical

Ponatinib

C29H27F3N6OCAS 943319-70-8532.57 g/mol

Open in Covalent MOL file
ONHNNFFFNNN
Alkyl halideAlkyneAmideTertiary amine

Properties

Molecular formula
C29H27F3N6O
Molar mass
532.57 g/mol
Exact mass
532.2198 Da
logP
4.46Crippen estimate
Polar surface area
65.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Identifiers

CAS number
943319-70-8
SMILES
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey
PHXJVRSECIGDHY-UHFFFAOYSA-N
InChI
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Benzamide, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-
  • 3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide
  • AP 24534
  • Iclusig

Work with Ponatinib

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

Imatinib152459-95-541 % similar Masitinib790299-79-538 % similar N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide581076-65-538 % similar Imatinib mesylate220127-57-137 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook