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AG-221 (Enasidenib)

CAT: 0607-B7804-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-B7804-5Size:5 mg
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Description
mutant isocitrate dehydrogenase 2 (IDH2) inhibitor
CAS Number
1446502-11-9
Product Name Alternative
2-methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol
Field of Research
Metabolism Dehydrogenase
Purity
0.9921
Form
A solid
Solubility
≥47.3 mg/mL in DMSO; insoluble in H2O; ≥22.9 mg/mL in EtOH
Smiles
CC(O)(C)CNC1=NC(C2=NC(C(F)(F)F)=CC=C2)=NC(NC3=CC(C(F)(F)F)=NC=C3)=N1
Molecular Formula
C19H17F6N7O
Molecular Weight
473.37
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Enasidenib

Enasidenib is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor and an antineoplastic agent. It is a member of 1,3,5-triazines, a tertiary alcohol, an aromatic amine, an organofluorine compound, an aminopyridine and a secondary amino compound.

CAS Number1446502-11-9
PubChem CID89683805
IUPAC Name2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
Molecular FormulaC19H17F6N7O
Molecular Weight473.4
XLogP3.5
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity635
SMILES
CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O
InChI
InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
InChIKey
DYLUUSLLRIQKOE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Enasidenib
CAS: 1446502-11-9
CID: 89683805
Formula: C19H17F6N7O
MW: 473.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.4
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass473.13987716
Monoisotopic Mass473.13987716
Topological Polar Surface Area109 Ų
Heavy Atom Count33
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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