21269 <common-name>Tandutinib</common-name> <description nil="true"/> <cas>387867-13-2</cas> <pubchem-id>3038522</pubchem-id> <chemical-formula>C31H42N6O4</chemical-formula> <weight nil="true"/> <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">2016-05-22T06:51:46Z</created-at> <updated-at type="dateTime">2026-05-14T18:14:32Z</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>DB05465</drugbank-id> <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>COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1</moldb-smiles> <moldb-formula>C31H42N6O4</moldb-formula> <moldb-inchi>InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)</moldb-inchi> <moldb-inchikey>UXXQOJXBIDBUAC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">562.703</moldb-average-mass> <moldb-mono-mass type="decimal">562.326753862</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.34</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>CHEM020164</chemdb-id> <dsstox-id>DTXSID8048947</dsstox-id> <toxcast-id>48947</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00069682</susdat-id> <iupac>4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide</iupac> <moldb-polar-surface-area>92.29</moldb-polar-surface-area> <moldb-refractivity>162.57919999999996</moldb-refractivity> <moldb-polarizability>64.11199338850541</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>14.009981531372446</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.026267268127771</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>4.52</moldb-alogps-logp> <moldb-alogps-logs>-3.87</moldb-alogps-logs> <moldb-alogps-solubility>7.53e-02 g/l</moldb-alogps-solubility> </compound>