ISDA: 15AP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DU4

IUPAC Name: (5S)-5-phenyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-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 H15 N5 O

Molecular weight: 293.323

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1CCC(c2ccccc2)N1Nc1ncnc2[NH]ccc12
InChI	InChI	1.06	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
InChIKey	InChI	1.06	BRDHFMKKZPBXER-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CC[C@H](N1Nc2ncnc3[nH]ccc23)c4ccccc4
SMILES	CACTVS	3.385	O=C1CC[CH](N1Nc2ncnc3[nH]ccc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4cc[nH]c4ncn3