Ponatinib

C₂₉H₂₇F₃N₆OCAS 943319-70-8532.57 g/mol

Open in Covalent MOL file

Alkyl halide Alkyne Amide Tertiary 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 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin50% of notifiers
H331 Toxic if inhaled50% of notifiers
H360FD May damage fertility; May damage the unborn child50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P319, P321, P330, P361+P364, P403+P233, P405, P501

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)

Weigh it out

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ponatinib hydrochloride1114544-31-8Salt

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 4-(4-Methylpiperazinomethyl)-3-(trifluoromethyl)aniline694499-26-835 % similar N-Desmethyl imatinib404844-02-633 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-931 % similar Nvp-bhg712940310-85-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook