ISDA: 4EWQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MWL

IUPAC Name: 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1

InChI: InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2

InChI Key: OAXXZZBGZDNSGE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H21 N7

Molecular weight: 395.460

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
OpenEye OEToolkits	1.7.6	3-phenyl-4-pyridin-4-yl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c3ccncc3)c4)CC5
InChI	InChI	1.03	InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
InChIKey	InChI	1.03	OAXXZZBGZDNSGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5ncccn5
SMILES	CACTVS	3.370	C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5ncccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c(cc(nn2)N3CCN(CC3)c4ncccn4)c5ccncc5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c(cc(nn2)N3CCN(CC3)c4ncccn4)c5ccncc5

Chemical Database Mapping