ISDA: 15AM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DTR

IUPAC Name: 4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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: C11 H10 N6 O

Molecular weight: 242.237

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	3.1.0.0	4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#Cc1c[NH]c2ncnc(NN3CCCC3=O)c12
InChI	InChI	1.06	InChI=1S/C11H10N6O/c12-4-7-5-13-10-9(7)11(15-6-14-10)16-17-3-1-2-8(17)18/h5-6H,1-3H2,(H2,13,14,15,16)
InChIKey	InChI	1.06	YDHYDVJVDUVCMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCCN1Nc2ncnc3[nH]cc(C#N)c23
SMILES	CACTVS	3.385	O=C1CCCN1Nc2ncnc3[nH]cc(C#N)c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c2c([nH]1)ncnc2NN3CCCC3=O)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c2c([nH]1)ncnc2NN3CCCC3=O)C#N