ISDA: 15IA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D1Y

IUPAC Name: N-[(2H-1,3-benzodioxol-5-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)OCO2)c1ncnc2[nH]ccc12

InChI: InChI=1S/C15H12N4O3/c20-15(13-10-3-4-16-14(10)19-7-18-13)17-6-9-1-2-11-12(5-9)22-8-21-11/h1-5,7H,6,8H2,(H,17,20)(H,16,18,19)

InChI Key: WHJDAFFWMWOKMX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 N4 O3

Molecular weight: 296.281

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(2H-1,3-benzodioxol-5-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-(1,3-benzodioxol-5-ylmethyl)-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCc1ccc2OCOc2c1)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H12N4O3/c20-15(13-10-3-4-16-14(10)19-7-18-13)17-6-9-1-2-11-12(5-9)22-8-21-11/h1-5,7H,6,8H2,(H,17,20)(H,16,18,19)
InChIKey	InChI	1.06	WHJDAFFWMWOKMX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1ccc2OCOc2c1)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	O=C(NCc1ccc2OCOc2c1)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1CNC(=O)c3c4cc[nH]c4ncn3)OCO2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1CNC(=O)c3c4cc[nH]c4ncn3)OCO2