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VX-984 - 97%, high purity , CAS No.1476074-39-1
Basic Description
Synonyms
M9831 | M-9831 | AS-35142 | CS-0017028 | UNII-0C33IBK195 | VX984 | VX-984 | SCHEMBL15328651 | 1476074-39-1 | AKOS037643754 | N-Methyl-8-((2S)-1-((6-(2-methyl(2H2)pyrimidin-5-yl)pyrimidin-4-yl)amino)propan-2-yl)quinoline-4-carboxamide | HY-19939S | (S)-N-m
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinoline carboxamides
Intermediate Tree Nodes
Not available
Direct Parent
Quinoline carboxamides
Alternative Parents
Bipyrimidines and oligopyrimidines Pyridinecarboxylic acids and derivatives Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinoline-4-carboxamide - Bipyrimidine - Pyridine carboxylic acid or derivatives - Aminopyrimidine - Pyridine - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide 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.
Names and Identifiers
IUPAC Name
8-[(2S)-1-[[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
INCHI
InChI=1S/C23H23N7O/c1-14(17-5-4-6-18-19(23(31)24-3)7-8-25-22(17)18)10-28-21-9-20(29-13-30-21)16-11-26-15(2)27-12-16/h4-9,11-14H,10H2,1-3H3,(H,24,31)(H,28,29,30)/t14-/m1/s1/i11D,12D
InChIKey
PEACIOGDEQRHFA-KIYKJNLWSA-N
Smiles
CC1=NC=C(C=N1)C2=CC(=NC=N2)NCC(C)C3=CC=CC4=C(C=CN=C43)C(=O)NC
Isomeric SMILES
[2H]C1=C(C(=NC(=N1)C)[2H])C2=CC(=NC=N2)NC[C@@H](C)C3=CC=CC4=C(C=CN=C43)C(=O)NC
PubChem CID
72188357
Molecular Weight
415.497
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
415.500 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
415.209 Da
Monoisotopic Mass
415.209 Da
Topological Polar Surface Area
106.000 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
582.000
Isotope Atom Count
2
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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