ISDA: 13XS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C9Q

IUPAC Name: N,N-dimethyl-2-[(propan-2-yl)amino]pyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H17 N3 O

Molecular weight: 207.272

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N,N-dimethyl-2-[(propan-2-yl)amino]pyridine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N},~{N}-dimethyl-2-(propan-2-ylamino)pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)Nc1ncccc1C(=O)N(C)C
InChI	InChI	1.06	InChI=1S/C11H17N3O/c1-8(2)13-10-9(6-5-7-12-10)11(15)14(3)4/h5-8H,1-4H3,(H,12,13)
InChIKey	InChI	1.06	FZDSOHOHCVRJNU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1ncccc1C(=O)N(C)C
SMILES	CACTVS	3.385	CC(C)Nc1ncccc1C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1c(cccn1)C(=O)N(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1c(cccn1)C(=O)N(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	84584264
ZINC	ZINC000096411818