ISDA: 14AP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DBE

IUPAC Name: N-[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-c]pyridin-7-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(NCc2cc3c(cn2)OCCO3)c2cc[nH]c2n1

InChI: InChI=1S/C14H13N5O2/c1-2-15-13-10(1)14(19-8-18-13)17-6-9-5-11-12(7-16-9)21-4-3-20-11/h1-2,5,7-8H,3-4,6H2,(H2,15,17,18,19)

InChI Key: JEUCRGAXAHGFHM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H19 N5 O2

Molecular weight: 325.365

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-c]pyridin-7-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{R})-1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(Nc1ncnc2[NH]ccc21)c1ncc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C17H19N5O2/c1-10(2)15(12-7-13-14(8-19-12)24-6-5-23-13)22-17-11-3-4-18-16(11)20-9-21-17/h3-4,7-10,15H,5-6H2,1-2H3,(H2,18,20,21,22)/t15-/m1/s1
InChIKey	InChI	1.06	PJPHOEMFZKBWQW-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c3cc4OCCOc4cn3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3cc4OCCOc4cn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](c1cc2c(cn1)OCCO2)Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(c1cc2c(cn1)OCCO2)Nc3c4cc[nH]c4ncn3

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5441815
PubChem	172472001