Structural Complex
Chemical ID: A1EQ7
IUPAC Name: 9-[(1R)-1-[[3,5-bis(chloranyl)phenyl]amino]ethyl]-N-(2-hydroxyethyl)-N-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidine-7-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1cc(N2CCOCC2)nc2c(CNc3ccccc3)cccn12
InChI: InChI=1S/C19H20N4O2/c24-18-13-17(22-9-11-25-12-10-22)21-19-15(5-4-8-23(18)19)14-20-16-6-2-1-3-7-16/h1-8,13,20H,9-12,14H2
InChI Key: ZYDMPRZESNHZRP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H27 Cl2 N5 O4
Molecular weight: 520.408
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 9-[(1~{R})-1-[[3,5-bis(chloranyl)phenyl]amino]ethyl]-~{N}-(2-hydroxyethyl)-~{N}-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidine-7-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H27Cl2N5O4/c1-15(27-19-11-17(25)10-18(26)12-19)20-9-16(24(34)29(2)3-6-32)14-31-22(33)13-21(28-23(20)31)30-4-7-35-8-5-30/h9-15,27,32H,3-8H2,1-2H3/t15-/m1/s1
InChIKey InChI 1.06 WMQAORLODVXCEL-OAHLLOKOSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](Nc1cc(Cl)cc(Cl)c1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C(=O)N(C)CCO
SMILES CACTVS 3.385 C[CH](Nc1cc(Cl)cc(Cl)c1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C(=O)N(C)CCO
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](C1=CC(=CN2C1=NC(=CC2=O)N3CCOCC3)C(=O)N(C)CCO)Nc4cc(cc(c4)Cl)Cl
SMILES OpenEye OEToolkits 2.0.7 CC(C1=CC(=CN2C1=NC(=CC2=O)N3CCOCC3)C(=O)N(C)CCO)Nc4cc(cc(c4)Cl)Cl
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