345731 <common-name>5-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid</common-name> <description>5-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has the chemical formula C27H17ClF2N6O11S3. With an average molecular weight of 771.10 g/mol, 5-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>166233</pubchem-id> <chemical-formula>C27H17ClF2N6O11S3</chemical-formula> <weight>771.1</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-31T08:42:11Z</created-at> <updated-at type="dateTime">2026-08-31T08:42:11Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=C(C=C4)NC5=C(C(=NC(=N5)F)F)Cl)O)S(=O)(=O)O</moldb-smiles> <moldb-formula>C27H17ClF2N6O11S3</moldb-formula> <moldb-inchi>InChI=1S/C27H17ClF2N6O11S3/c28-21-24(29)33-27(30)34-25(21)31-14-7-5-12(6-8-14)26(38)32-17-11-15(48(39,40)41)9-13-10-19(50(45,46)47)22(23(37)20(13)17)36-35-16-3-1-2-4-18(16)49(42,43)44/h1-11,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)</moldb-inchi> <moldb-inchikey>KYMSAAWTGKYTAP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">769.9774029</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM341624</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>5-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Naphthalenes</klass> <subklass>Naphthalene sulfonic acids and derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0296086</sync-id> <structure-inchikey>KYMSAAWTGKYTAP-UHFFFAOYSA-N</structure-inchikey> 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