ilunocitinib - Moligand™ , CAS No.1187594-14-4

CAS: 1187594-14-4 Cat. No.: I611035 PubChem CID: 44231134

GRADE & PURITY Moligand™

Synonyms

WHO 11894 | 1187594-14-4 | UNII-N3TB5AH8B9 | ILUNOCITINIB [INN] | MS-26294 | 3-Azetidineacetonitrile, 1-(cyclopropylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)- | (1-(Cyclopropanesulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-py

Storage

Room temperature

Specifications

Sinónimos

WHO 11894 | 1187594-14-4 | UNII-N3TB5AH8B9 | ILUNOCITINIB [INN] | MS-26294 | 3-Azetidineacetonitrile, 1-(cyclopropylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)- | (1-(Cyclopropanesulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-py

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Nombres e identificadores

• Sonrisas canónicas: C1CC1S(=O)(=O)N1CC(C1)(CC#N)n1cc(cn1)c1c2cc[nH]c2ncn1
• IUPAC Name: 2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• InChIKey: RVOUEXFKIYNODQ-UHFFFAOYSA-N
• INCHI: 1S/C17H17N7O2S/c18-5-4-17(9-23(10-17)27(25,26)13-1-2-13)24-8-12(7-22-24)15-14-3-6-19-16(14)21-11-20-15/h3,6-8,11,13H,1-2,4,9-10H2,(H,19,20,21)
• Isómeros SMILES: C1CC1S(=O)(=O)N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4
• PubChem CID: 44231134

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Pyrimidines and pyrimidine derivatives Organosulfonamides Organic sulfonamides Sulfonyls Pyrroles Pyrazoles Heteroaromatic compounds Azetidines Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Azole - Pyrazole - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Azetidine - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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

• Peso molecular: 383.400 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 383.116 Da
• Monoisotopic Mass: 383.116 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 734.000
• 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: 1

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1187594-14-4. InChIKey RVOUEXFKIYNODQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.