Ribociclib hydrochloride - 10mM in DMSO , CAS No.1211443-80-9

CAS: 1211443-80-9 Cat. No.: R420921 Fórmula: C₂₃H₃₁ClN₈O Peso molecular: 471 PubChem CID: 67242274

GRADE & PURITY 10mM in DMSO

Synonyms

1211443-80-9|Ribociclib hydrochloride|LEE011 hydrochloride|Ribociclib HCl|7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide hydrochloride|LEE011 (hydrochloride)|63YF7YKW7E|7-cyclopentyl-N,N-dime

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Ribociclib hydrochloride Ribociclib (LEE011) hydrochloride is a highly specific dual inhibitor of CDK4 and CDK6 with IC50 of 10 nM and 39 nM, respectively.

Targets

CDK4 (Cell-free assay); CDK6 (Cell-free assay) 10 nM; 39 nM

Specifications

Sinónimos

1211443-80-9 | Ribociclib hydrochloride | LEE011 hydrochloride | Ribociclib HCl | 7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide hydrochloride | LEE011 (hydrochloride) | 63YF7YKW7E | 7-cyclopentyl-N,N-dime

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Ribociclib (LEE011) hydrochloride is a highly specific dual inhibitor of CDK4 and CDK6 with IC50 of 10 nM and 39 nM, respectively.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

3.282

Recuento HBD

2

Enlace rotable

5

Nombres e identificadores

Pubchem Sid

528773853

Sonrisas canónicas

CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5.Cl

IUPAC Name

7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;hydrochloride

InChIKey

JZRSIQPIKASMEV-UHFFFAOYSA-N

INCHI

1S/C23H30N8O.ClH/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);1H

Isómeros SMILES

CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5.Cl

PubChem CID

67242274

Peso molecular

471

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Pyrrolo[2,3-d]pyrimidines Pyrimidinecarboxamides Pyrrole carboxamides 2-heteroaryl carboxamides Dialkylarylamines Aminopyridines and derivatives Aminopyrimidines and derivatives Substituted pyrroles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Pyrimidinecarboxamide - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyrimidine - Aminopyridine - Imidolactam - Substituted pyrrole - Pyridine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 94
• DMSO (mM) Solubilidad máxima: 199.575371549894
• Agua (mg/ml) Solubilidad máxima: 94
• Agua (mM) Solubilidad máxima: 199.575371549894
• Peso molecular: 471.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 470.231 Da
• Monoisotopic Mass: 470.231 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 635.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3