ISDA: 3F2N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IZZ

IUPAC Name: (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnc3cccnn23)cc1

InChI: InChI=1S/C12H9N3/c1-2-5-10(6-3-1)11-9-13-12-7-4-8-14-15(11)12/h1-9H

InChI Key: IBTTXICHFZWNHE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H21 N5 O

Molecular weight: 311.382

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
OpenEye OEToolkits	1.5.0	(2S)-2-[[3-(3-aminophenyl)imidazo[2,1-f]pyridazin-6-yl]amino]-3-methyl-butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
SMILES	CACTVS	3.341	CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N
InChI	InChI	1.03	InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKey	InChI	1.03	PUMVONFFLKPPIM-CQSZACIVSA-N

Chemical Database Mapping