ISDA: 15DY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWW

IUPAC Name: 4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

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 H12 N6 O2

Molecular weight: 260.252

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	3.1.0.0	4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1cc2c(ncnc2[NH]1)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C11H12N6O2/c12-9(19)7-4-6-10(15-7)13-5-14-11(6)16-17-3-1-2-8(17)18/h4-5H,1-3H2,(H2,12,19)(H2,13,14,15,16)
InChIKey	InChI	1.06	FHBZZMIHLHSIML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES	CACTVS	3.385	NC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c2c([nH]c1C(=O)N)ncnc2NN3CCCC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c2c([nH]c1C(=O)N)ncnc2NN3CCCC3=O