Structural Complex
Chemical ID: X26
IUPAC Name: 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2cnc(Nc3ccc(C(=O)N4CCC(N5CCNCC5)CC4)cc3)nc2N(C2CCCC2)c2ccccc21
InChI: InChI=1S/C32H38N8O2/c41-30-26-7-3-4-8-28(26)40(25-5-1-2-6-25)29-27(36-30)21-34-32(37-29)35-23-11-9-22(10-12-23)31(42)39-17-13-24(14-18-39)38-19-15-33-16-20-38/h3-4,7-12,21,24-25,33H,1-2,5-6,13-20H2,(H,36,41)(H,34,35,37)
InChI Key: MYOFQFWQSLNWGB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C37 H48 N8 O3
Molecular weight: 652.829
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 48
Systematic name
Program Version Descriptor
ACDLabs 12.01 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits 2.0.6 11-cyclopentyl-5-methyl-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-2-propan-2-yloxy-phenyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4)Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C)CC7
InChI InChI 1.03 InChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40)
InChIKey InChI 1.03 BSUIAMSRPQCIKT-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILES CACTVS 3.385 CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C
Chemical Database Mapping
Database Reference ID
PubChem 134812658
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