ISDA: 15BO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DU5

IUPAC Name: 1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncnc2[nH]ccc12

InChI: InChI=1S/C10H11N5O/c16-8-2-1-5-15(8)14-10-7-3-4-11-9(7)12-6-13-10/h3-4,6H,1-2,5H2,(H2,11,12,13,14)

InChI Key: UYPNVZPFEHFIMT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N5 O

Molecular weight: 245.280

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCc1c[NH]c2ncnc(NN3CCCC3=O)c12
InChI	InChI	1.06	InChI=1S/C12H15N5O/c1-2-8-6-13-11-10(8)12(15-7-14-11)16-17-5-3-4-9(17)18/h6-7H,2-5H2,1H3,(H2,13,14,15,16)
InChIKey	InChI	1.06	HNWLINPRQIVXSI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c[nH]c2ncnc(NN3CCCC3=O)c12
SMILES	CACTVS	3.385	CCc1c[nH]c2ncnc(NN3CCCC3=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3CCCC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3CCCC3=O