Ponatinib hydrochloride

C₂₉H₂₈ClF₃N₆OCAS 1114544-31-8569.03 g/mol

Open in Covalent MOL file

Alkyl halide Alkyne Amide Tertiary amine

Properties

Molecular formula: C₂₉H₂₈ClF₃N₆O
Molar mass: 569.03 g/mol
Exact mass: 568.1965 Da
logP: 4.88Crippen estimate
Polar surface area: 65.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H302 Harmful if swallowed50% of notifiers
H351 Suspected of causing cancer50% of notifiers
H360 May damage fertility or the unborn child50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

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

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P316, P301+P317, P318, P319, P321, P330, P391, P405, P501

Identifiers

CAS number

1114544-31-8

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.Cl

InChIKey

BWTNNZPNKQIADY-UHFFFAOYSA-N

InChI

InChI=1S/C29H27F3N6O.ClH/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);1H

Weigh it out

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

Work with Ponatinib hydrochloride

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.

Ponatinib943319-70-8Free base

Similar compounds

Imatinib152459-95-539 % similar Masitinib790299-79-538 % similar N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide581076-65-537 % similar Imatinib mesylate220127-57-136 % similar 4-(4-Methylpiperazinomethyl)-3-(trifluoromethyl)aniline694499-26-834 % similar N-Desmethyl imatinib404844-02-632 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-930 % similar Nvp-bhg712940310-85-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook