ISDA: 15BN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PP6

IUPAC Name: (5S)-5-methyl-1-[(6-methyl-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: 2

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc2c(ncnc2[NH]1)NN1C(=O)CCC1C
InChI	InChI	1.06	InChI=1S/C12H15N5O/c1-7-5-9-11(15-7)13-6-14-12(9)16-17-8(2)3-4-10(17)18/h5-6,8H,3-4H2,1-2H3,(H2,13,14,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	QMIXOPGIMVNAQT-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC(=O)N1Nc2ncnc3[nH]c(C)cc23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2ncnc3[nH]c(C)cc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c([nH]1)ncnc2NN3[C@H](CCC3=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c([nH]1)ncnc2NN3C(CCC3=O)C