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N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine - 97%, high purity , CAS No.1578244-34-4, Inhibitor of TTK protein kinase
Basic Description
Specifications & Purity
Moligand™, ≥97%
Storage Temp
Room temperature
Shipped In
Normal
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of TTK protein kinase
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyrido[3,4-d]pyrimidines Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Aminopyrimidines and derivatives Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylpyrazole - Pyridopyrimidine - Pyrido[3,4-d]pyrimidine - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Methoxybenzene - Aminopyrimidine - Aminopyridine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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)
Associated Targets(non-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
8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
INCHI
InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
InChIKey
XTJZKALDRPVFSN-HNNXBMFYSA-N
Smiles
CC(C(C)(C)C)NC1=NC=CC2=CN=C(N=C21)NC3=C(C=C(C=C3)C4=CN(N=C4)C)OC
Isomeric SMILES
C[C@@H](C(C)(C)C)NC1=NC=CC2=CN=C(N=C21)NC3=C(C=C(C=C3)C4=CN(N=C4)C)OC
MeSH Entry Terms
CCT271850
Molecular Weight
431.5334
Reaxy-Rn
26707336
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26707336&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
431.500 g/mol
XLogP3
4.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
7
Exact Mass
431.243 Da
Monoisotopic Mass
431.243 Da
Topological Polar Surface Area
89.800 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
599.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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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