ISDA: 15NM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DT8

IUPAC Name: N-[(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-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(n1)OCCO2)c1ncnc2[nH]ccc12

InChI: InChI=1S/C15H13N5O3/c21-14(12-10-3-4-16-13(10)19-8-18-12)17-7-9-1-2-11-15(20-9)23-6-5-22-11/h1-4,8H,5-7H2,(H,17,21)(H,16,18,19)

InChI Key: PLPAIRJDBWSLGH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 N5 O3

Molecular weight: 311.295

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCc1ccc2OCCOc2n1)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H13N5O3/c21-14(12-10-3-4-16-13(10)19-8-18-12)17-7-9-1-2-11-15(20-9)23-6-5-22-11/h1-4,8H,5-7H2,(H,17,21)(H,16,18,19)
InChIKey	InChI	1.06	PLPAIRJDBWSLGH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1ccc2OCCOc2n1)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	O=C(NCc1ccc2OCCOc2n1)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(nc1CNC(=O)c3c4cc[nH]c4ncn3)OCCO2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(nc1CNC(=O)c3c4cc[nH]c4ncn3)OCCO2