ISDA: 6TOI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NQN

IUPAC Name: 2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccc(Nc3ccncc3)cc2[nH]1

InChI: InChI=1S/C12H10N4O/c17-12-15-10-2-1-9(7-11(10)16-12)14-8-3-5-13-6-4-8/h1-7H,(H,13,14)(H2,15,16,17)

InChI Key: AKNHZOMKZXTVOY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H18 Cl N5 O2

Molecular weight: 371.821

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H18ClN5O2/c1-11(25)6-8-24-16-9-12(3-4-15(16)23(2)18(24)26)22-14-5-7-21-17(19)13(14)10-20/h3-5,7,9,11,25H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKey	InChI	1.03	YEBUIPXITBJLFQ-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
SMILES	CACTVS	3.385	C[CH](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O

Chemical Database Mapping

Database	Reference ID
PubChem	135386741
SureChEMBL	SCHEMBL20569509