ISDA: 15AS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PR5

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@H](c2ccccc2)N1Nc1ncnc2[nH]ccc12

InChI: InChI=1S/C16H15N5O/c22-14-7-6-13(11-4-2-1-3-5-11)21(14)20-16-12-8-9-17-15(12)18-10-19-16/h1-5,8-10,13H,6-7H2,(H2,17,18,19,20)/t13-/m0/s1

InChI Key: BRDHFMKKZPBXER-ZDUSSCGKSA-N

Physiochemical Descriptor:

Formula: C16 H16 N6 O

Molecular weight: 308.338

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1nc(NN2C(=O)CCC2c2ccccc2)c2cc[NH]c2n1
InChI	InChI	1.06	InChI=1S/C16H16N6O/c17-16-19-14-11(8-9-18-14)15(20-16)21-22-12(6-7-13(22)23)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H4,17,18,19,20,21)/t12-/m0/s1
InChIKey	InChI	1.06	ZQTVQSMRHCJLPN-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2[nH]ccc2c(NN3[C@@H](CCC3=O)c4ccccc4)n1
SMILES	CACTVS	3.385	Nc1nc2[nH]ccc2c(NN3[CH](CCC3=O)c4ccccc4)n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc[nH]c4nc(n3)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4cc[nH]c4nc(n3)N