2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinofuro[3,2-d]pyrimidine , CAS No.956032-28-3

CAS: 956032-28-3 Cat. No.: H669237 Molecular Weight: 497.6 PubChem CID: 24992904

Synonyms

2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinofuro[3,2-d]pyrimidine | 2-(1H-INDAZOL-4-YL)-6-[(4-METHYLSULFONYLPIPERAZIN-1-YL)METHYL]-4-[MORPHOLIN-4-YL]FURO[3,2-D]PYRIMIDINE | 4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-

Storage

Room temperature

Specifications

Synonyms

2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinofuro[3, 2-d]pyrimidine | 2-(1H-INDAZOL-4-YL)-6-[(4-METHYLSULFONYLPIPERAZIN-1-YL)METHYL]-4-[MORPHOLIN-4-YL]FURO[3, 2-D]PYRIMIDINE | 4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-

Storage

Room temperature

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(O2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6
• IUPAC Name: 2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine
• InChIKey: BHHHVZLVHGUWMT-UHFFFAOYSA-N
• INCHI: 1S/C23H27N7O4S/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
• Isomeric SMILES: CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(O2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6
• PubChem CID: 24992904
• Molecular Weight: 497.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines N-alkylpiperazines Benzenoids Imidolactams Morpholines Organic sulfonamides Organosulfonamides Sulfonyls Heteroaromatic compounds Furans Pyrazoles Trialkylamines Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Morpholine - Oxazinane - Piperazine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Imidolactam - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazole - Azole - Heteroaromatic compound - Furan - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Azacycle - Dialkyl ether - Oxacycle - Ether - Amine - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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)

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (1 Activities)

Discover Target: PIK3CA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 497.600 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 497.185 Da
• Monoisotopic Mass: 497.185 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 830.000
• 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