ISDA: 15NO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWP

IUPAC Name: N-[(6-oxo-1,6-dihydropyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccc(=O)[nH]1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C13H11N5O2/c19-10-3-1-2-8(18-10)6-15-13(20)11-9-4-5-14-12(9)17-7-16-11/h1-5,7H,6H2,(H,15,20)(H,18,19)(H,14,16,17)

InChI Key: MIIMQROFAOZBTQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H11 N5 O2

Molecular weight: 269.259

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(6-oxo-1,6-dihydropyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(6-oxidanylidene-1~{H}-pyridin-2-yl)methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1C=CC=C(CNC(=O)c2ncnc3[NH]ccc32)N1
InChI	InChI	1.06	InChI=1S/C13H11N5O2/c19-10-3-1-2-8(18-10)6-15-13(20)11-9-4-5-14-12(9)17-7-16-11/h1-5,7H,6H2,(H,15,20)(H,18,19)(H,14,16,17)
InChIKey	InChI	1.06	MIIMQROFAOZBTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC(=CC=C1)CNC(=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	O=C1NC(=CC=C1)CNC(=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCC3=CC=CC(=O)N3
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCC3=CC=CC(=O)N3