4-(1H-Pyrrolo[2，3-d]pyrimidin-4-yl)morpholine - ≥95% , CAS No.90870-83-0

CAS: 90870-83-0 Cat. No.: M710332 Molecular Weight: 204.23 PubChem CID: 9815628

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=NC=NC3=C2C=CN3
• IUPAC Name: 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
• InChIKey: GIAZHSRKWYDANE-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4O/c1-2-11-9-8(1)10(13-7-12-9)14-3-5-15-6-4-14/h1-2,7H,3-6H2,(H,11,12,13)
• Isomeric SMILES: C1COCCN1C2=NC=NC3=C2C=CN3
• PubChem CID: 9815628
• Molecular Weight: 204.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Dialkylarylamines Aminopyrimidines and derivatives Morpholines Imidolactams Pyrroles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Aminopyrimidine - Morpholine - Oxazinane - Pyrimidine - Imidolactam - Heteroaromatic compound - Pyrrole - Ether - Dialkyl ether - Oxacycle - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 211-212°
• Molecular Weight: 204.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.101 Da
• Monoisotopic Mass: 204.101 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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