ISDA: 32PP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEP

IUPAC Name: ~{N},3,8-trimethyl-~{N}-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2ccc3nncn3n2)nc1

InChI: InChI=1S/C11H10N6/c1-2-6-12-9(3-1)7-13-10-4-5-11-15-14-8-17(11)16-10/h1-6,8H,7H2,(H,13,16)

InChI Key: CQAVFXZFVSMKOY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 N6

Molecular weight: 268.317

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N},3,8-trimethyl-~{N}-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H16N6/c1-10-8-13(18-20-11(2)16-17-14(10)20)19(3)9-12-6-4-5-7-15-12/h4-8H,9H2,1-3H3
InChIKey	InChI	1.06	KQPXNMUAHMIHHD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccccn1)c2cc(C)c3nnc(C)n3n2
SMILES	CACTVS	3.385	CN(Cc1ccccn1)c2cc(C)c3nnc(C)n3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nn2c1nnc2C)N(C)Cc3ccccn3
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nn2c1nnc2C)N(C)Cc3ccccn3