ISDA: 31WA

A1KCT
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KCT

IUPAC Name: 2-methoxy-3-(3-methylimidazo[4,5-c]pyridin-7-yl)-8-(4-morpholin-4-ylphenyl)-1,6-naphthyridin-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(-c3cnc4c(-c5ccc(N6CCOCC6)cc5)cncc4c3)cncc2[nH]1

InChI: InChI=1S/C24H20N6O/c1-3-19(30-5-7-31-8-6-30)4-2-16(1)20-12-25-10-18-9-17(11-27-23(18)20)21-13-26-14-22-24(21)29-15-28-22/h1-4,9-15H,5-8H2,(H,28,29)

InChI Key: SDDOLETVUJHJNM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H25 N7 O2

Molecular weight: 467.522

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-methoxy-3-(3-methylimidazo[4,5-c]pyridin-7-yl)-8-(4-morpholin-4-ylphenyl)-1,6-naphthyridin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H25N7O2/c1-32-15-30-24-21(12-28-14-22(24)32)18-11-19-23(31-26(18)34-2)20(13-29-25(19)27)16-3-5-17(6-4-16)33-7-9-35-10-8-33/h3-6,11-15H,7-10H2,1-2H3,(H2,27,29)
InChIKey	InChI	1.06	NYIOARBRERATPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc2c(cc1c3cncc4n(C)cnc34)c(N)ncc2c5ccc(cc5)N6CCOCC6
SMILES	CACTVS	3.385	COc1nc2c(cc1c3cncc4n(C)cnc34)c(N)ncc2c5ccc(cc5)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cnc2c1cncc2c3cc4c(c(cnc4N)c5ccc(cc5)N6CCOCC6)nc3OC
SMILES	OpenEye OEToolkits	2.0.7	Cn1cnc2c1cncc2c3cc4c(c(cnc4N)c5ccc(cc5)N6CCOCC6)nc3OC

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