ISDA: 14AB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DBS

IUPAC Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-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(c2)OCCO3)c2cc[nH]c2n1

InChI: InChI=1S/C15H14N4O2/c1-2-12-13(21-6-5-20-12)7-10(1)8-17-15-11-3-4-16-14(11)18-9-19-15/h1-4,7,9H,5-6,8H2,(H2,16,17,18,19)

InChI Key: JYDUAJWNDNVAOJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 N4 O2

Molecular weight: 324.377

Hydrogen Bond Acceptor: 5

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-benzodioxin-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-benzodioxin-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)c1ccc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C18H20N4O2/c1-11(2)16(12-3-4-14-15(9-12)24-8-7-23-14)22-18-13-5-6-19-17(13)20-10-21-18/h3-6,9-11,16H,7-8H2,1-2H3,(H2,19,20,21,22)/t16-/m0/s1
InChIKey	InChI	1.06	HRCRAEXBWPFKMH-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc[nH]c4ncn3