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Burixafor , C-X-C chemokine receptor type 4 antagonist, CAS No.1191448-17-5, C-X-C chemokine receptor type 4 antagonist

COA

Cas Number: 1191448-17-5
Molecular Weight: 566.7
PubChem CID: 44479007

In stock

Item Number

B671185

Grouped product items
SKU	Size	Availability	Price	Qty
B671185-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90

Basic Description

Synonyms	Burixafor \| SCHEMBL13332861 \| TG 0054 \| SB17205 \| TG-0054 \| SCHEMBL14693228 \| UNII-2G17Y0Q20G \| (2-(4-(6-Amino-2-(((trans-4-(((3-(cyclohexylamino)propyl)amino)methyl)cyclohexyl)methyl)amino)pyrimidin-4-yl)piperazin-1-yl)ethyl)phosphonic acid \| SCHEMBL1335
Action Type	ANTAGONIST
Mechanism of action	C-X-C chemokine receptor type 4 antagonist

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	N-arylpiperazines
Alternative Parents	Dialkylarylamines Secondary alkylarylamines N-alkylpiperazines Cyclohexylamines Aminopyrimidines and derivatives Imidolactams Organic phosphonic acids Heteroaromatic compounds Trialkylamines Dialkylamines Azacyclic compounds Primary amines Organophosphorus compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	N-arylpiperazine - Dialkylarylamine - Aminopyrimidine - Cyclohexylamine - Secondary aliphatic/aromatic amine - N-alkylpiperazine - Pyrimidine - Imidolactam - Organophosphonic acid - Organophosphonic acid derivative - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Primary amine - Organophosphorus compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
INCHI	InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)
InChIKey	QLVSJMZJSABWRX-UHFFFAOYSA-N
Smiles	C1CCC(CC1)NCCCNCC2CCC(CC2)CNC3=NC(=CC(=N3)N4CCN(CC4)CCP(=O)(O)O)N
Isomeric SMILES	C1CCC(CC1)NCCCNCC2CCC(CC2)CNC3=NC(=CC(=N3)N4CCN(CC4)CCP(=O)(O)O)N
Molecular Weight	566.7
Reaxy-Rn	25605591
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25605591&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	566.700 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Exact Mass	566.382 Da
Monoisotopic Mass	566.382 Da
Topological Polar Surface Area	152.000 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	724.000
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

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