ISDA: 15MC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DW9

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc2ccoc2c1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C16H12N4O2/c21-16(14-12-3-5-17-15(12)20-9-19-14)18-8-10-1-2-11-4-6-22-13(11)7-10/h1-7,9H,8H2,(H,18,21)(H,17,19,20)

InChI Key: GDGNISUVICHVOT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H12 N4 O2

Molecular weight: 292.292

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCc1ccc2ccoc2c1)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C16H12N4O2/c21-16(14-12-3-5-17-15(12)20-9-19-14)18-8-10-1-2-11-4-6-22-13(11)7-10/h1-7,9H,8H2,(H,18,21)(H,17,19,20)
InChIKey	InChI	1.06	GDGNISUVICHVOT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1ccc2ccoc2c1)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	O=C(NCc1ccc2ccoc2c1)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc2c1cco2)CNC(=O)c3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc2c1cco2)CNC(=O)c3c4cc[nH]c4ncn3