FIIN-2 - ≥98% , CAS No.1633044-56-0

CAS: 1633044-56-0 Cat. No.: F413820 Molecular Weight: 634.73

GRADE & PURITY ≥98%

Synonyms

N-​[4-​[[3-​(3,​5-​dimethoxyphenyl)​-​3,​4-​dihydro-​7-​[[4-​(4-​methyl-​1-​piperazinyl)​phenyl]​amino]​-​2-​oxopyrimido[4,​5-​d]​pyrimidin-​1(2H)​-​yl]​methyl]​phenyl]​-2-​Propenamide | N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

FIIN-2 is an irreversible, pan-FGFRinhibitor withIC50of 3.09 nM, 4.3 nM, 27 nM and 45.3 nM for FGFR1/2/3/4, respectively.

Targets

FGFR1 (Cell-free assay); FGFR2 (Cell-free assay); FGFR3 (Cell-free assay); FGFR4 (Cell-free assay) 3.09 nM; 4.3 nM ;27 nM; 45.3 nM

In vitro

In FGFR1-4 Ba/F3 cells, FIIN-2 inhibits cell proliferation with EC50 in the single- to double-digit nanomolar range. FIIN-2 also shows excellent antiproliferative activity in a variety of backgrounds, including cell lines that have gatekeeper mutations in FGFR1 and that are dependent on FGFR4.

In vivo

In a zebrafish developmental model, FIIN-2 causes mild or severe phenotypes to the tail morphogenesis by inhibiting FGFR.

Cell Research(from reference)

Cell lines：NCI-H2077, NCI-H1581, H520, Kato III, AN3CA, RT112, A2780, 4T1, and SKOV-3 cells 

Concentrations：1.0 μM 

Incubation Time：96 h 

Specifications

Synonyms

N-​[4-​[[3-​(3, ​5-​dimethoxyphenyl)​-​3, ​4-​dihydro-​7-​[[4-​(4-​methyl-​1-​piperazinyl)​phenyl]​amino]​-​2-​oxopyrimido[4, ​5-​d]​pyrimidin-​1(2H)​-​yl]​methyl]​phenyl]​-2-​Propenamide | N-(4-((3-(3, 5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

FIIN-2 is an irreversible, pan-FGFR inhibitor with IC50 of 3.09 nM, 4.3 nM, 27 nM and 45.3 nM for FGFR1/2/3/4, respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202524
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202524
• Canonical Smiles: CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4CN(C(=O)N(C4=N3)CC5=CC=C(C=C5)NC(=O)C=C)C6=CC(=CC(=C6)OC)OC
• IUPAC Name: N-[4-[[3-(3,5-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
• InChIKey: DVBPRWJMHURKHP-UHFFFAOYSA-N
• INCHI: 1S/C35H38N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h5-13,18-21H,1,14-17,22-23H2,2-4H3,(H,37,44)(H,36,38,39)
• Isomeric SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4CN(C(=O)N(C4=N3)CC5=CC=C(C=C5)NC(=O)C=C)C6=CC(=CC(=C6)OC)OC
• Molecular Weight: 634.73
• Reaxy-Rn: 27809189
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27809189&ln=

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 Dimethoxybenzenes Anilides Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds N-arylamides Alkyl aryl ethers Aminopyrimidines and derivatives Pyrimidones N-methylpiperazines Imidolactams Heteroaromatic compounds Acrylic acids and derivatives Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Ureas Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Anilide - Tertiary aliphatic/aromatic amine - Phenoxy compound - N-arylamide - Anisole - Dialkylarylamine - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Pyrimidone - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - Pyrimidine - Monocyclic benzene moiety - Benzenoid - Imidolactam - Acrylic acid or derivatives - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Urea - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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)

FGFR1 Tclin Fibroblast growth factor receptor 1 (1 Activities)

Discover Target: FGFR1

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

FGFR2 Tclin Fibroblast growth factor receptor 2 (1 Activities)

Discover Target: FGFR2

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

FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)

Discover Target: FGFR2

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

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

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

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)

Discover Target: Fgfr4

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

BaF3 (4657 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 69 mg/mL (108.7 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 634.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 634.302 Da
• Monoisotopic Mass: 634.302 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1030.000
• 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