Structural Complex
Chemical ID: A1I07
IUPAC Name: (2~{R})-2-[5-[3-chloranyl-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(CCOc2ncnc3scc(-c4cccc(CN5CCNCC5)c4)c23)cc1
InChI: InChI=1S/C25H26N4OS/c1-2-5-19(6-3-1)9-14-30-24-23-22(17-31-25(23)28-18-27-24)21-8-4-7-20(15-21)16-29-12-10-26-11-13-29/h1-8,15,17-18,26H,9-14,16H2
InChI Key: JTJPYNXENCVGLU-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H33 Cl N4 O4 S
Molecular weight: 581.125
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 13
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R})-2-[5-[3-chloranyl-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H33ClN4O4S/c1-4-23-24(21-15-20(27(36)26(31)18(21)2)16-35-12-10-34(3)11-13-35)25-28(32-17-33-29(25)40-23)39-22(30(37)38)14-19-8-6-5-7-9-19/h5-9,15,17,22,36H,4,10-14,16H2,1-3H3,(H,37,38)/t22-/m1/s1
InChIKey InChI 1.06 DCMCGGYUUNYUDN-JOCHJYFZSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4cc(CN5CCN(C)CC5)c(O)c(Cl)c4C
SMILES CACTVS 3.385 CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4cc(CN5CCN(C)CC5)c(O)c(Cl)c4C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)CN5CCN(CC5)C
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)CN5CCN(CC5)C
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