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Vorasidenib (AG-881) - 10mM in DMSO, high purity , CAS No.1644545-52-7, IDH1/IDH2 inhibitor
Basic Description
Synonyms
6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine | AG 881 [WHO-DD] | C73178 | Vorasidenib [INN] | 6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine | BDBM2799
Specifications & Purity
Moligand™, 10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
IDH1/IDH2 inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Triazines
Subclass
Aminotriazines
Intermediate Tree Nodes
Not available
Direct Parent
1,3,5-triazine-2,4-diamines
Alternative Parents
Secondary alkylarylamines N-aliphatic s-triazines 2-halopyridines Aryl chlorides 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,4-diamine-s-triazine - 2-halopyridine - N-aliphatic s-triazine - Secondary aliphatic/aromatic amine - 1,3,5-triazine - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
INCHI
InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
InChIKey
QCZAWDGAVJMPTA-RNFRBKRXSA-N
Smiles
CC(C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)NC(C)C(F)(F)F
Isomeric SMILES
C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F
PubChem CID
117817422
Molecular Weight
414.74
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
414.740 g/mol
XLogP3
5.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
5
Exact Mass
414.079 Da
Monoisotopic Mass
414.079 Da
Topological Polar Surface Area
75.600 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
448.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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