ISDA: 8K4F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FJW

IUPAC Name: 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2nc(-c3ncc(C4CC4)cn3)c3cccnc32)cc1

InChI: InChI=1S/C20H17N5/c1-2-5-14(6-3-1)13-25-20-17(7-4-10-21-20)18(24-25)19-22-11-16(12-23-19)15-8-9-15/h1-7,10-12,15H,8-9,13H2

InChI Key: HGBGDAMMESFMCG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H17 F N6

Molecular weight: 360.388

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H17FN6/c21-16-6-2-1-4-13(16)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-15(12-7-8-12)18(22)25-19/h1-6,9-10,12H,7-8,11H2,(H2,22,24,25)
InChIKey	InChI	1.06	ATOAHNRJAXSBOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(ncc1C2CC2)c3nn(Cc4ccccc4F)c5ncccc35
SMILES	CACTVS	3.385	Nc1nc(ncc1C2CC2)c3nn(Cc4ccccc4F)c5ncccc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)Cn2c3c(cccn3)c(n2)c4ncc(c(n4)N)C5CC5)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)Cn2c3c(cccn3)c(n2)c4ncc(c(n4)N)C5CC5)F

Chemical Database Mapping