ISDA: 31WB

A1KCQ
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KCQ

IUPAC Name: 3-methyl-2-(3-methylimidazo[4,5-c]pyridin-7-yl)-6-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridine-8-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(-c3cn4cc(-c5ccc(N6CCOCC6)cc5)ccc4n3)cncc2[nH]1

InChI: InChI=1S/C23H20N6O/c1-4-18(28-7-9-30-10-8-28)5-2-16(1)17-3-6-22-27-21(14-29(22)13-17)19-11-24-12-20-23(19)26-15-25-20/h1-6,11-15H,7-10H2,(H,25,26)

InChI Key: SBSIBGJQOZWVEM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H25 N7 O2

Molecular weight: 467.522

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-methyl-2-(3-methylimidazo[4,5-c]pyridin-7-yl)-6-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridine-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H25N7O2/c1-16-23(21-12-28-13-22-24(21)29-15-31(22)2)30-26-20(25(27)34)11-18(14-33(16)26)17-3-5-19(6-4-17)32-7-9-35-10-8-32/h3-6,11-15H,7-10H2,1-2H3,(H2,27,34)
InChIKey	InChI	1.06	ZQLKPDXGJZCXBP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc2c1cncc2c3nc4n(cc(cc4C(N)=O)c5ccc(cc5)N6CCOCC6)c3C
SMILES	CACTVS	3.385	Cn1cnc2c1cncc2c3nc4n(cc(cc4C(N)=O)c5ccc(cc5)N6CCOCC6)c3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nc2n1cc(cc2C(=O)N)c3ccc(cc3)N4CCOCC4)c5cncc6c5ncn6C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2n1cc(cc2C(=O)N)c3ccc(cc3)N4CCOCC4)c5cncc6c5ncn6C

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