ISDA: 14AN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DBM

IUPAC Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methyl-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: C19 H22 N4 O2

Molecular weight: 338.404

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methyl-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]-5-methyl-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(C)c21)c1ccc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C19H22N4O2/c1-11(2)17(13-4-5-14-15(8-13)25-7-6-24-14)23-19-16-12(3)9-20-18(16)21-10-22-19/h4-5,8-11,17H,6-7H2,1-3H3,(H2,20,21,22,23)/t17-/m0/s1
InChIKey	InChI	1.06	BYNUDIRHVCYYKC-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]cc(C)c12)c3ccc4OCCOc4c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]cc(C)c12)c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c[nH]c2c1c(ncn2)N[C@H](c3ccc4c(c3)OCCO4)C(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c[nH]c2c1c(ncn2)NC(c3ccc4c(c3)OCCO4)C(C)C