ISDA: 9V9D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQ6

IUPAC Name: 9-[(1R)-1-[[3,5-bis(chloranyl)phenyl]amino]ethyl]-N,N-dimethyl-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: C23 H25 Cl2 N5 O3

Molecular weight: 490.382

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-[(1~{R})-1-[[3,5-bis(chloranyl)phenyl]amino]ethyl]-~{N},~{N}-dimethyl-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/C23H25Cl2N5O3/c1-14(26-18-10-16(24)9-17(25)11-18)19-8-15(23(32)28(2)3)13-30-21(31)12-20(27-22(19)30)29-4-6-33-7-5-29/h8-14,26H,4-7H2,1-3H3/t14-/m1/s1
InChIKey	InChI	1.06	QZKCVHOIIJQUKQ-CQSZACIVSA-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)C
SMILES	CACTVS	3.385	C[CH](Nc1cc(Cl)cc(Cl)c1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C1=CC(=CN2C1=NC(=CC2=O)N3CCOCC3)C(=O)N(C)C)Nc4cc(cc(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C1=CC(=CN2C1=NC(=CC2=O)N3CCOCC3)C(=O)N(C)C)Nc4cc(cc(c4)Cl)Cl