ISDA: 11LI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DE3

IUPAC Name: N,N-dimethyl-2-(4-{[4-methyl-2-(propan-2-yl)pyridin-3-yl]amino}-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(Nc2nccc3[nH]ccc23)c1

InChI: InChI=1S/C12H10N4/c1-2-9(8-13-5-1)16-12-10-3-6-14-11(10)4-7-15-12/h1-8,14H,(H,15,16)

InChI Key: UJLHZODPCWFJBG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H25 N5 O

Molecular weight: 351.445

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N,N-dimethyl-2-(4-{[4-methyl-2-(propan-2-yl)pyridin-3-yl]amino}-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide
OpenEye OEToolkits	3.1.0.0	~{N},~{N}-dimethyl-2-[4-[(4-methyl-2-propan-2-yl-pyridin-3-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)c1nccc(C)c1Nc1nccc2c1ccn2CC(=O)N(C)C
InChI	InChI	1.06	InChI=1S/C20H25N5O/c1-13(2)18-19(14(3)6-9-21-18)23-20-15-8-11-25(12-17(26)24(4)5)16(15)7-10-22-20/h6-11,13H,12H2,1-5H3,(H,22,23)
InChIKey	InChI	1.06	BNCTZKXIAJVAOK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1nccc(C)c1Nc2nccc3n(CC(=O)N(C)C)ccc23
SMILES	CACTVS	3.385	CC(C)c1nccc(C)c1Nc2nccc3n(CC(=O)N(C)C)ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccnc(c1Nc2c3ccn(c3ccn2)CC(=O)N(C)C)C(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccnc(c1Nc2c3ccn(c3ccn2)CC(=O)N(C)C)C(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	146283936
SureChEMBL	21603509