ISDA: 35WG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DNI

IUPAC Name: 5-{[(5M)-5-(4-{[(1R,3S)-3-aminocyclopentyl]oxy}-2-methoxy-6-methylpyridin-3-yl)-1H-pyrazol-3-yl]amino}pyrazine-2-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc(Nc2cc(-c3cnccc3OC3CCCC3)[nH]n2)cn1

InChI: InChI=1S/C17H18N6O/c1-2-4-12(3-1)24-15-5-6-18-10-13(15)14-9-16(23-22-14)21-17-11-19-7-8-20-17/h5-12H,1-4H2,(H2,20,21,22,23)

InChI Key: SCPTZEALRRHRJT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H22 N8 O2

Molecular weight: 406.441

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-{[(5M)-5-(4-{[(1R,3S)-3-aminocyclopentyl]oxy}-2-methoxy-6-methylpyridin-3-yl)-1H-pyrazol-3-yl]amino}pyrazine-2-carbonitrile
OpenEye OEToolkits	3.1.0.0	5-[[5-[4-[(1~{R},3~{S})-3-azanylcyclopentyl]oxy-2-methoxy-6-methyl-pyridin-3-yl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC1CCC(C1)Oc1cc(C)nc(OC)c1c1cc(Nc2ncc(C#N)nc2)n[NH]1
InChI	InChI	1.06	InChI=1S/C20H22N8O2/c1-11-5-16(30-14-4-3-12(22)6-14)19(20(25-11)29-2)15-7-17(28-27-15)26-18-10-23-13(8-21)9-24-18/h5,7,9-10,12,14H,3-4,6,22H2,1-2H3,(H2,24,26,27,28)/t12-,14+/m0/s1
InChIKey	InChI	1.06	BJSAQDGIPJPJDG-GXTWGEPZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc(C)cc(O[C@@H]2CC[C@H](N)C2)c1c3[nH]nc(Nc4cnc(cn4)C#N)c3
SMILES	CACTVS	3.385	COc1nc(C)cc(O[CH]2CC[CH](N)C2)c1c3[nH]nc(Nc4cnc(cn4)C#N)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(c(n1)OC)c2cc(n[nH]2)Nc3cnc(cn3)C#N)O[C@@H]4CC[C@@H](C4)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(c(n1)OC)c2cc(n[nH]2)Nc3cnc(cn3)C#N)OC4CCC(C4)N