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samuraciclib , CAS No.S613402, Inhibitor of cyclin dependent kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of cyclin dependent kinase 7;Inhibitor of cyclin dependent kinase 9
Basic Description
Synonyms
(3~{R},4~{R})-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol | (3R,4R)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol | 1805833-75-3 | EX-A3445 | Samuraciclib | 18
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of cyclin dependent kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of cyclin dependent kinase 7;Inhibitor of cyclin dependent kinase 9
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrazolopyrimidines
Subclass
Pyrazolo[1,5-a]pyrimidines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazolo[1,5-a]pyrimidines
Alternative Parents
Benzylamines Aminopyrimidines and derivatives Piperidines Imidolactams Pyrazoles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrazolo[1,5-a]pyrimidine - Benzylamine - Aminopyrimidine - Monocyclic benzene moiety - Piperidine - Pyrimidine - Imidolactam - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
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
(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
INCHI
InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
InChIKey
YCVGLKWJKIKVBI-MJGOQNOKSA-N
Smiles
O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
Isomeric SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC[C@H]4CCNC[C@@H]4O
PubChem CID
91844733
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
394.500 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
394.248 Da
Monoisotopic Mass
394.248 Da
Topological Polar Surface Area
86.500 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
500.000
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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