ISDA: 15DG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PRQ

IUPAC Name: 1-{[(5P)-5-(3-chloropyridin-2-yl)pyrimidin-4-yl]amino}-5,5-dimethylpyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncncc1-c1ccccn1

InChI: InChI=1S/C13H13N5O/c19-12-5-3-7-18(12)17-13-10(8-14-9-16-13)11-4-1-2-6-15-11/h1-2,4,6,8-9H,3,5,7H2,(H,14,16,17)

InChI Key: IVMARFDPGRRACJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 Cl N5 O

Molecular weight: 317.773

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{[(5P)-5-(3-chloropyridin-2-yl)pyrimidin-4-yl]amino}-5,5-dimethylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[[5-(3-chloranylpyridin-2-yl)pyrimidin-4-yl]amino]-5,5-dimethyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccnc1c1cncnc1NN1C(=O)CCC1(C)C
InChI	InChI	1.06	InChI=1S/C15H16ClN5O/c1-15(2)6-5-12(22)21(15)20-14-10(8-17-9-19-14)13-11(16)4-3-7-18-13/h3-4,7-9H,5-6H2,1-2H3,(H,17,19,20)
InChIKey	InChI	1.06	VNEOOINUZPJISZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCC(=O)N1Nc2ncncc2c3ncccc3Cl
SMILES	CACTVS	3.385	CC1(C)CCC(=O)N1Nc2ncncc2c3ncccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(CCC(=O)N1Nc2c(cncn2)c3c(cccn3)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CCC(=O)N1Nc2c(cncn2)c3c(cccn3)Cl)C