ISDA: 15BI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DTX

IUPAC Name: 1-[(5-bromo-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: C10 H10 Br N5 O

Molecular weight: 296.123

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1c[NH]c2ncnc(NN3CCCC3=O)c12
InChI	InChI	1.06	InChI=1S/C10H10BrN5O/c11-6-4-12-9-8(6)10(14-5-13-9)15-16-3-1-2-7(16)17/h4-5H,1-3H2,(H2,12,13,14,15)
InChIKey	InChI	1.06	PRJKXDGVZWZBFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1c[nH]c2ncnc(NN3CCCC3=O)c12
SMILES	CACTVS	3.385	Brc1c[nH]c2ncnc(NN3CCCC3=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c2c([nH]1)ncnc2NN3CCCC3=O)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c2c([nH]1)ncnc2NN3CCCC3=O)Br