1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid (CHEM044890)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:39:45 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044890
Identification
Common Name1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonateGenerator
1-Amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonateGenerator
1-Amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acidGenerator
Chemical FormulaC26H19ClFN5O8S2
Average Molecular Mass648.030 g/mol
Monoisotopic Mass647.035 g/mol
CAS Registry NumberNot Available
IUPAC Name1-amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Traditional Name1-amino-4-[(2-{[(5-chloro-6-fluoro-3H-pyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC1=CC(CN=C2NC=NC(F)=C2Cl)=C(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)C(=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C26H19ClFN5O8S2/c1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35/h2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41)
InChI KeyXFDFWLMDUMISEF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Benzenesulfonate
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzylamine
  • Aminotoluene
  • Aniline or substituted anilines
  • Aryl ketone
  • Aminopyrimidine
  • Halopyrimidine
  • Secondary aliphatic/aromatic amine
  • Toluene
  • Aryl chloride
  • Aryl fluoride
  • Pyrimidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Imidolactam
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Heteroaromatic compound
  • Vinylogous amide
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organohalogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0071 g/LALOGPS
logP0.98ALOGPS
logP1.01ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area217.68 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity166 m³·mol⁻¹ChemAxon
Polarizability58.08 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0000049000-b7af711806f5e176f976Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gba-0102691000-26d3a6d570ab40107b16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gca-1022920000-1d027afe1905af4582d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0300039000-dd8b00ec52f34aab8817Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-2200594000-215dd705fadcf12f40a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-7903452000-db37ff0965402bf7dc39Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID44151047
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available