ISDA: 7FX7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QLL

IUPAC Name: 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2cccc3[nH]nc(CSc4ncccn4)c23)cc1

InChI: InChI=1S/C19H16N4OS/c1-2-6-14(7-3-1)12-24-17-9-4-8-15-18(17)16(23-22-15)13-25-19-20-10-5-11-21-19/h1-11H,12-13H2,(H,22,23)

InChI Key: LSWCPMXSPAUNOI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H18 N4 O2 S2

Molecular weight: 410.513

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
OpenEye OEToolkits	2.0.7	5-methylsulfanyl-2-[(4-phenylmethoxy-1~{H}-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21
InChI	InChI	1.06	InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25)
InChIKey	InChI	1.06	WPFAYHFCRNQLGD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
SMILES	CACTVS	3.385	CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2
SMILES	OpenEye OEToolkits	2.0.7	CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2

Chemical Database Mapping

Database	Reference ID
PubChem	168300860