333242 <common-name>8-(benzylamino)-7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione</common-name> <description>8-(benzylamino)-7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione is a chemical compound with the formula C22H31N7O3. It has an average molecular weight of 441.50 g/mol.</description> <cas nil="true"/> <pubchem-id>3064705</pubchem-id> <chemical-formula>C22H31N7O3</chemical-formula> <weight>441.5</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">2026-08-30T14:33:18Z</created-at> <updated-at type="dateTime">2026-08-30T14:33:18Z</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>CN1CCN(CC1)CC(CN2C3=C(N=C2NCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O</moldb-smiles> <moldb-formula>C22H31N7O3</moldb-formula> <moldb-inchi>InChI=1S/C22H31N7O3/c1-25-9-11-28(12-10-25)14-17(30)15-29-18-19(26(2)22(32)27(3)20(18)31)24-21(29)23-13-16-7-5-4-6-8-16/h4-8,17,30H,9-15H2,1-3H3,(H,23,24)</moldb-inchi> <moldb-inchikey>GATIOVCHYDFXEI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">441.2488379</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.5</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>CHEM329135</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>8-(benzylamino)-7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione</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>Organoheterocyclic compounds</superklass> <klass>Imidazopyrimidines</klass> <subklass>Purines and purine derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0283726</sync-id> <structure-inchikey>GATIOVCHYDFXEI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40020000000000000020800000000000000000040000000000010000100000010000004000400020000000000000002004008000000000000000000000000480000000000000080000000000000000020020000000000000000000000000000010000000210000000000000000000000000000020100004000000000000000008000000040200000800000000000004080000000000100000004080000200000000000100000000000000000080000000080000080000000008040000000000000000000000000000000001000000000000000008000000000000220000000010000000000000001000041000000000020000000000080000000080000000200</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAgAAAAIwAAAIABBgBgAAAAAQMHACAAAAAD BgBgAAAAAgIGAGAAAAACAgcAIAAAAAMGAGAAAAACAgYAYAAAAAICBgBgAAAA AgIGAGAAAAADAQYAYAAAAAICB0AoAAAAAwMGQCgAAAADBAZAKAAAAAMEB0Ao AAAAAwMGQCgAAAADBAcAaAAAAAMCAQYAYAAAAAICBkAoAAAAAwQGQGgAAAAD AwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEHQCgAAAAD AwZAKAAAAAMECAAoAAAAAwIHQCgAAAADAwZAKAAAAAMECAAoAAAAAwIGAGAA AAABAwYAYAAAAAEDCABgAAAAAQELAAEAAQIAAgMAAwQABAUABQYABAcABwgA CAkACQoACgtoDAsMaAwMDWgMDQ5oDA4PIA8QABARABESaAwSE2gMExRoDBQV aAwVFmgMDBdoDBcYaAwYGSgCGBpoDBobaAwbHCgCGh0AFx4ACB8ABgEADgpo DBsLaAwWEWgMQgQAAAAGAQYFBAMCBQ0MCwoOBhITFBUWEQYXGBobCwwXBAAA AAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:35:23Z</structure-indexed-at> </compound>