ISDA: 3ZCL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5TF

IUPAC Name: (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2[nH]cc(Cc3nnc4cccnn34)c2c1

InChI: InChI=1S/C13H10N6/c1-3-10-9(8-15-13(10)14-5-1)7-12-18-17-11-4-2-6-16-19(11)12/h1-6,8H,7H2,(H,14,15)

InChI Key: DXFULOBZTJNDQF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H19 N7

Molecular weight: 321.380

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
OpenEye OEToolkits	1.9.2	N-propan-2-yl-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C
InChI	InChI	1.03	InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1
InChIKey	InChI	1.03	PUIUZHJXBDSQEZ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
SMILES	CACTVS	3.385	CC(C)Nc1ccc2nnc([CH](C)c3c[nH]c4ncccc34)n2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(cc4)NC(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn4

Chemical Database Mapping

Database	Reference ID
PubChem	73294099
ZINC	ZINC000095920537