ISDA: 15BK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWA

IUPAC Name: 1-[(2-chloro-5,6-dimethyl-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 H14 Cl N5 O

Molecular weight: 279.725

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(2-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[(2-chloranyl-5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1c2c(nc(Cl)nc2[NH]c1C)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C12H14ClN5O/c1-6-7(2)14-10-9(6)11(16-12(13)15-10)17-18-5-3-4-8(18)19/h3-5H2,1-2H3,(H2,14,15,16,17)
InChIKey	InChI	1.06	CLMSOAGVZZTJNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c2nc(Cl)nc(NN3CCCC3=O)c2c1C
SMILES	CACTVS	3.385	Cc1[nH]c2nc(Cl)nc(NN3CCCC3=O)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(nc(n2)Cl)NN3CCCC3=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(nc(n2)Cl)NN3CCCC3=O)C