ISDA: 9TFK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVY

IUPAC Name: 4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]quinoline-3-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cnc(N3CCN(c4ccnc5ccccc45)CC3)nc2)cc1

InChI: InChI=1S/C24H23N5/c1-2-6-19(7-3-1)16-20-17-26-24(27-18-20)29-14-12-28(13-15-29)23-10-11-25-22-9-5-4-8-21(22)23/h1-11,17-18H,12-16H2

InChI Key: WAKOZPNAOLNFFT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H24 F N7

Molecular weight: 453.514

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[5-[(1~{S})-1-azanyl-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]quinoline-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H24FN7/c1-26(29,19-6-8-21(27)9-7-19)20-16-31-25(32-17-20)34-12-10-33(11-13-34)24-18(14-28)15-30-23-5-3-2-4-22(23)24/h2-9,15-17H,10-13,29H2,1H3/t26-/m0/s1
InChIKey	InChI	1.06	REFUXZBHNUVJEZ-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@](N)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4c(cnc5ccccc45)C#N
SMILES	CACTVS	3.385	C[C](N)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4c(cnc5ccccc45)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5ccccc5ncc4C#N)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5ccccc5ncc4C#N)N