ISDA: 15KY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D3K

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc2c(c1)OCCO2)c1ncnc2[nH]ccc12

InChI: InChI=1S/C16H14N4O3/c21-16(14-11-3-4-17-15(11)20-9-19-14)18-8-10-1-2-12-13(7-10)23-6-5-22-12/h1-4,7,9H,5-6,8H2,(H,18,21)(H,17,19,20)

InChI Key: FTZWPIMMIGJRHX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H14 N4 O3

Molecular weight: 310.307

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCc1ccc2OCCOc2c1)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C16H14N4O3/c21-16(14-11-3-4-17-15(11)20-9-19-14)18-8-10-1-2-12-13(7-10)23-6-5-22-12/h1-4,7,9H,5-6,8H2,(H,18,21)(H,17,19,20)
InChIKey	InChI	1.06	FTZWPIMMIGJRHX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1ccc2OCCOc2c1)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	O=C(NCc1ccc2OCCOc2c1)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1CNC(=O)c3c4cc[nH]c4ncn3)OCCO2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1CNC(=O)c3c4cc[nH]c4ncn3)OCCO2