ISDA: 14AM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DBL

IUPAC Name: 5-chloro-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 H19 Cl N4 O2

Molecular weight: 358.822

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-chloro-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	5-chloranyl-~{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]cc(Cl)c21)c1ccc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C18H19ClN4O2/c1-10(2)16(11-3-4-13-14(7-11)25-6-5-24-13)23-18-15-12(19)8-20-17(15)21-9-22-18/h3-4,7-10,16H,5-6H2,1-2H3,(H2,20,21,22,23)/t16-/m0/s1
InChIKey	InChI	1.06	POALVXMAIPIXGH-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]cc(Cl)c12)c3ccc4OCCOc4c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]cc(Cl)c12)c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4c(c[nH]c4ncn3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4c(c[nH]c4ncn3)Cl