ISDA: 14AO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DBN

IUPAC Name: N-[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(NCc2ccc3c(n2)OCCO3)c2cc[nH]c2n1

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

InChI Key: PTHNBHMPDGVWFW-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-[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{S})-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-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)c1ccc2OCCOc2n1
InChI	InChI	1.06	InChI=1S/C17H19N5O2/c1-10(2)14(12-3-4-13-17(21-12)24-8-7-23-13)22-16-11-5-6-18-15(11)19-9-20-16/h3-6,9-10,14H,7-8H2,1-2H3,(H2,18,19,20,22)/t14-/m0/s1
InChIKey	InChI	1.06	NZDSSCDYOQMGNJ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4n3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4n3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc[nH]c4ncn3