Structural Complex
Chemical ID: T74
IUPAC Name: N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Nc2n[nH]c3nc(Nc4ccc(N5CCNCC5)cc4)ncc23)cc1
InChI: InChI=1S/C21H22N8/c1-2-4-15(5-3-1)24-19-18-14-23-21(26-20(18)28-27-19)25-16-6-8-17(9-7-16)29-12-10-22-11-13-29/h1-9,14,22H,10-13H2,(H3,23,24,25,26,27,28)
InChI Key: LSNZCKSTYOSNAR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H38 N8 O
Molecular weight: 514.665
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 3
Rotatable Bonds: 14
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 10.04 N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
OpenEye OEToolkits 1.5.0 N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methyl-butyl)-N'-(4-piperazin-1-ylphenyl)pyrazolo[5,4-d]pyrimidine-3,6-diamine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(nc2)Nc3ccc(cc3)N4CCNCC4
SMILES_CANONICAL CACTVS 3.341 COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
SMILES CACTVS 3.341 COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C
InChI InChI 1.03 InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)
InChIKey InChI 1.03 RDCUCMDUDZPOOV-UHFFFAOYSA-N
Chemical Database Mapping
Database Reference ID
PubChem 15965424
ZINC ZINC000053281978
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