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Ponatinib Hydrochloride

CAT: 0572-TRC-P215740-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P215740-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1114544-31-8
Synonyms
Ponatinib Hydrochloride
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Cl.CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1
Molecular Formula
C29 H27 F3 N6 O . Cl H
Molecular Weight
569.02
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
Additionnal Information
IUPAC name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ponatinib Hydrochloride

Ponatinib hydrochloride is the hydrochloride salt of ponatinib. It is a potent pan inhibitor of tyrosine kinases, active in all single resistance ABL kinase mutations including the T315l mutation. It is approved for the treatment of chronic myeloid leukemia. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a ponatinib(1+).

CAS Number1114544-31-8
PubChem CID46908927
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
Molecular FormulaC29H28ClF3N6O
Molecular Weight569.0
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity910
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
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
InChIKey
BWTNNZPNKQIADY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ponatinib Hydrochloride
CAS: 1114544-31-8
CID: 46908927
Formula: C29H28ClF3N6O
MW: 569.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass568.1965217
Monoisotopic Mass568.1965217
Topological Polar Surface Area65.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity910
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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