Structural Complex
Chemical ID: A1EOG
IUPAC Name: N-[6-[[2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methyl-methanesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cnc2cc(Nc3nc(Nc4ccc(N5CCC(N6CCNCC6)CC5)cc4)nc4[nH]ccc34)ccc2n1
InChI: InChI=1S/C29H32N10/c1-4-22(38-15-8-23(9-16-38)39-17-13-30-14-18-39)5-2-20(1)35-29-36-27-24(7-10-33-27)28(37-29)34-21-3-6-25-26(19-21)32-12-11-31-25/h1-7,10-12,19,23,30H,8-9,13-18H2,(H3,33,34,35,36,37)
InChI Key: WNRVMZYLXOGGEF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C35 H45 N11 O3 S
Molecular weight: 699.869
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 3
Rotatable Bonds: 15
Heavy Atoms: 50
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[6-[[2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-~{N}-methyl-methanesulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C35H45N11O3S/c1-6-23-21-28(30(49-4)22-29(23)46-15-10-24(11-16-46)45-19-17-43(2)18-20-45)40-35-41-33-25(9-12-38-33)34(42-35)39-27-8-7-26-31(37-14-13-36-26)32(27)44(3)50(5,47)48/h7-9,12-14,21-22,24H,6,10-11,15-20H2,1-5H3,(H3,38,39,40,41,42)
InChIKey InChI 1.06 MWDSMZXSWNYATI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1cc(Nc2nc3[nH]ccc3c(Nc4ccc5nccnc5c4N(C)[S](C)(=O)=O)n2)c(OC)cc1N6CCC(CC6)N7CCN(C)CC7
SMILES CACTVS 3.385 CCc1cc(Nc2nc3[nH]ccc3c(Nc4ccc5nccnc5c4N(C)[S](C)(=O)=O)n2)c(OC)cc1N6CCC(CC6)N7CCN(C)CC7
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C)OC)Nc4nc5c(cc[nH]5)c(n4)Nc6ccc7c(c6N(C)S(=O)(=O)C)nccn7
SMILES OpenEye OEToolkits 2.0.7 CCc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C)OC)Nc4nc5c(cc[nH]5)c(n4)Nc6ccc7c(c6N(C)S(=O)(=O)C)nccn7
Chemical Database Mapping
Database Reference ID
PubChem 169278127
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