ISDA: 15AE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DV6

IUPAC Name: 1-[(9H-pyrido[3',2':4,5]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]c3ncccc3c12

InChI: InChI=1S/C13H12N6O/c20-9-4-2-6-19(9)18-13-10-8-3-1-5-14-11(8)17-12(10)15-7-16-13/h1,3,5,7H,2,4,6H2,(H2,14,15,16,17,18)

InChI Key: KNNFZCMLSHLMIB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 N6 O

Molecular weight: 268.274

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(9H-pyrido[3',2':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-(4,6,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-3-ylamino)pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1CCCN1Nc1ncnc2[NH]c3ncccc3c12
InChI	InChI	1.06	InChI=1S/C13H12N6O/c20-9-4-2-6-19(9)18-13-10-8-3-1-5-14-11(8)17-12(10)15-7-16-13/h1,3,5,7H,2,4,6H2,(H2,14,15,16,17,18)
InChIKey	InChI	1.06	KNNFZCMLSHLMIB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCCN1Nc2ncnc3[nH]c4ncccc4c23
SMILES	CACTVS	3.385	O=C1CCCN1Nc2ncnc3[nH]c4ncccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c3c([nH]c2nc1)ncnc3NN4CCCC4=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c3c([nH]c2nc1)ncnc3NN4CCCC4=O