ISDA: 9LWY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EMB

IUPAC Name: 4-[[2-(6-fluoranyl-2-methyl-pyridin-3-yl)-6-(5-methyl-1,3-thiazol-2-yl)pyridin-4-yl]methyl]-1-methyl-imidazol-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(-c2cc(Cc3c[nH]cn3)cc(-c3nccs3)n2)c1

InChI: InChI=1S/C17H13N5S/c1-2-13(9-18-3-1)15-7-12(6-14-10-19-11-21-14)8-16(22-15)17-20-4-5-23-17/h1-5,7-11H,6H2,(H,19,21)

InChI Key: PSJHIYJKXVPYPC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 F N6 S

Molecular weight: 394.468

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[[2-(6-fluoranyl-2-methyl-pyridin-3-yl)-6-(5-methyl-1,3-thiazol-2-yl)pyridin-4-yl]methyl]-1-methyl-imidazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19FN6S/c1-11-9-23-19(28-11)17-8-13(6-14-10-27(3)20(22)25-14)7-16(26-17)15-4-5-18(21)24-12(15)2/h4-5,7-10H,6H2,1-3H3,(H2,22,25)
InChIKey	InChI	1.06	FPUJAZWIWOBLCF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(Cc2cc(nc(c2)c3ccc(F)nc3C)c4sc(C)cn4)nc1N
SMILES	CACTVS	3.385	Cn1cc(Cc2cc(nc(c2)c3ccc(F)nc3C)c4sc(C)cn4)nc1N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(s1)c2cc(cc(n2)c3ccc(nc3C)F)Cc4cn(c(n4)N)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(s1)c2cc(cc(n2)c3ccc(nc3C)F)Cc4cn(c(n4)N)C