4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

C22H23BrN8 — CID 59689714

IUPAC4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2ccc(Br)nn2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C22H23BrN8/c1-15(2)19-13-30(21-9-8-20(23)28-29-21)11-12-31(19)22(26-14-24)27-18-7-3-6-17-16(18)5-4-10-25-17/h3-10,15,19H,11-13H2,1-2H3,(H,26,27)
InChIKeyKNJQVRHLFRUNJT-UHFFFAOYSA-N
MW479.39 g/mol
LogP3.69
Rot. Bonds3

About 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (PubChem CID 59689714) has the molecular formula C22H23BrN8 and a molecular weight of 479.39 g/mol. Its IUPAC name is 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
PubChem CID59689714
Molecular FormulaC22H23BrN8
Molecular Weight479.39 g/mol
Exact Mass478.12
IUPAC Name4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2ccc(Br)nn2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C22H23BrN8/c1-15(2)19-13-30(21-9-8-20(23)28-29-21)11-12-31(19)22(26-14-24)27-18-7-3-6-17-16(18)5-4-10-25-17/h3-10,15,19H,11-13H2,1-2H3,(H,26,27)
InChIKeyKNJQVRHLFRUNJT-UHFFFAOYSA-N
XLogP3.69
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (CID 59689714) is 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is CC(C)C1CN(c2ccc(Br)nn2)CCN1/C(=N/c1cccc2ncccc12)NC#N.
What is the InChIKey of 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The InChIKey is KNJQVRHLFRUNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN8/c1-15(2)19-13-30(21-9-8-20(23)28-29-21)11-12-31(19)22(26-14-24)27-18-7-3-6-17-16(18)5-4-10-25-17/h3-10,15,19H,11-13H2,1-2H3,(H,26,27).
What are the key properties of 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide has a molecular weight of 479.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59689714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).