ISDA: 15AC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DV4

IUPAC Name: 1-{[6-(2-fluoroanilino)pyrimidin-4-yl]amino}pyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1cc(Nc2ccccc2)ncn1

InChI: InChI=1S/C14H15N5O/c20-14-7-4-8-19(14)18-13-9-12(15-10-16-13)17-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18)

InChI Key: RFHAEPLPZXCWHT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 F N5 O

Molecular weight: 287.292

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{[6-(2-fluoroanilino)pyrimidin-4-yl]amino}pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[[6-[(2-fluorophenyl)amino]pyrimidin-4-yl]amino]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccccc1Nc1cc(ncn1)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C14H14FN5O/c15-10-4-1-2-5-11(10)18-12-8-13(17-9-16-12)19-20-7-3-6-14(20)21/h1-2,4-5,8-9H,3,6-7H2,(H2,16,17,18,19)
InChIKey	InChI	1.06	HXBWLJMPTDHPDO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1Nc2cc(NN3CCCC3=O)ncn2
SMILES	CACTVS	3.385	Fc1ccccc1Nc2cc(NN3CCCC3=O)ncn2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)Nc2cc(ncn2)NN3CCCC3=O)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)Nc2cc(ncn2)NN3CCCC3=O)F