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Pexmetinib hydrochloride

CAT: 0013-GTR19184211-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184211-01Size:25 mg
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Description
Pexmetinib hydrochloride
CAS Number
1416216-01-7
Smiles
Cl.O=C (NC1=CC (=NN1C2=CC=C (C=C2) C) C (C) (C) C) NCC3=CC (F) =CC=C3OC=4C=CC5=C (C=NN5CCO) C4
Molecular Formula
C31H34ClFN6O3
Molecular Weight
593.09
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pexmetinib hydrochloride
CAS Number1416216-01-7
PubChem CID71712232
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]methyl]urea;hydrochloride
Molecular FormulaC31H34ClFN6O3
Molecular Weight593.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity852
SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NCC3=C(C=CC(=C3)F)OC4=CC5=C(C=C4)N(N=C5)CCO.Cl
InChI
InChI=1S/C31H33FN6O3.ClH/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39;/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40);1H
InChIKey
JHEYROZAEFXENN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pexmetinib hydrochloride
CAS: 1416216-01-7
CID: 71712232
Formula: C31H34ClFN6O3
MW: 593.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass592.2364948
Monoisotopic Mass592.2364948
Topological Polar Surface Area106 Ų
Heavy Atom Count42
Formal Charge0
Complexity852
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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