ISDA: 15CH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D4T

IUPAC Name: 1-({(5P)-5-[1-(2-hydroxyethyl)-1H-1,2,3-triazol-5-yl]pyrimidin-4-yl}amino)pyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncncc1-c1cnn[nH]1

InChI: InChI=1S/C10H11N7O/c18-9-2-1-3-17(9)15-10-7(4-11-6-12-10)8-5-13-16-14-8/h4-6H,1-3H2,(H,11,12,15)(H,13,14,16)

InChI Key: XXDDYYFOBKZVJD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N7 O2

Molecular weight: 289.293

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-({(5P)-5-[1-(2-hydroxyethyl)-1H-1,2,3-triazol-5-yl]pyrimidin-4-yl}amino)pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[[5-[3-(2-hydroxyethyl)-1,2,3-triazol-4-yl]pyrimidin-4-yl]amino]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCCn1nncc1c1cncnc1NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C12H15N7O2/c20-5-4-18-10(7-15-17-18)9-6-13-8-14-12(9)16-19-3-1-2-11(19)21/h6-8,20H,1-5H2,(H,13,14,16)
InChIKey	InChI	1.06	HVOFYOTWHKPXMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCn1nncc1c2cncnc2NN3CCCC3=O
SMILES	CACTVS	3.385	OCCn1nncc1c2cncnc2NN3CCCC3=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c(ncn1)NN2CCCC2=O)c3cnnn3CCO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(ncn1)NN2CCCC2=O)c3cnnn3CCO