ruserontinib - Moligand™ , Tyrosine-protein kinase ABL inhibitor, CAS No.1350544-93-2, Tyrosine-protein kinase ABL inhibitor

CAS: 1350544-93-2 Cat. No.: R613335 Formula: C₂₄H₂₉N₉ Molecular Weight: 443.5 PubChem CID: 54760385

GRADE & PURITY Moligand™

Synonyms

9-(1-Methylethyl)-N2-[4-(4-methyl-1-piperazinyl)phenyl]-N8-3-pyridinyl-9H-purine-2,8-diamine | 9H-Purine-2,8-diamine, 9-(1-methylethyl)-N2-[4-(4-methyl-1-piperazinyl)phenyl]-N8-3-pyridinyl- | Ruserontinib | AQ3TTU8UM7 | 1350544-93-2 | 9-(1-Methylethyl)-N2

Storage

Room temperature

Specifications

Synonyms

9-(1-Methylethyl)-N2-[4-(4-methyl-1-piperazinyl)phenyl]-N8-3-pyridinyl-9H-purine-2,8-diamine | 9H-Purine-2,8-diamine, 9-(1-methylethyl)-N2-[4-(4-methyl-1-piperazinyl)phenyl]-N8-3-pyridinyl- | Ruserontinib | AQ3TTU8UM7 | 1350544-93-2 | 9-(1-Methylethyl)-N2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Tyrosine-protein kinase ABL inhibitor

Product Properties

• alogp: 3.4

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)c1ccc(cc1)Nc1ncc2nc(n(c2n1)C(C)C)Nc1cnccc1
• IUPAC Name: 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
• InChIKey: WSOHOUHPUOAXIN-UHFFFAOYSA-N
• INCHI: 1S/C24H29N9/c1-17(2)33-22-21(29-24(33)28-19-5-4-10-25-15-19)16-26-23(30-22)27-18-6-8-20(9-7-18)32-13-11-31(3)12-14-32/h4-10,15-17H,11-14H2,1-3H3,(H,28,29)(H,26,27,30)
• Isomeric SMILES: CC(C)N1C2=NC(=NC=C2N=C1NC3=CN=CC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
• PubChem CID: 54760385
• Molecular Weight: 443.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Purines and purine derivatives Dialkylarylamines Aniline and substituted anilines N-methylpiperazines Aminopyrimidines and derivatives Aminopyridines and derivatives N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Trialkylamines Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Imidazopyrimidine - Purine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - N-alkylpiperazine - N-methylpiperazine - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Pyrimidine - N-substituted imidazole - Pyridine - Aminoimidazole - Azole - Heteroaromatic compound - Imidazole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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)

EGFR Tclin Epidermal growth factor receptor (1 Activities)

Discover Target: EGFR

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

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (0 Activities)

Discover Target: FLT3

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 443.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 443.255 Da
• Monoisotopic Mass: 443.255 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 603.000
• 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

Frequently Asked Questions

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 1350544-93-2, the molecular formula is C24H29N9, and the molecular weight is 443.5 g/mol. InChIKey WSOHOUHPUOAXIN-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.