4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide

C22H23ClN8 — CID 59690554

IUPAC4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2nccc(Cl)n2)CCN1/C(=N/c1cccc2cnccc12)NC#N
InChIInChI=1S/C22H23ClN8/c1-15(2)19-13-30(21-26-9-7-20(23)29-21)10-11-31(19)22(27-14-24)28-18-5-3-4-16-12-25-8-6-17(16)18/h3-9,12,15,19H,10-11,13H2,1-2H3,(H,27,28)
InChIKeyBUMNDQXCLCGXLV-UHFFFAOYSA-N
MW434.94 g/mol
LogP3.58
Rot. Bonds3

About 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide

4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 59690554) has the molecular formula C22H23ClN8 and a molecular weight of 434.94 g/mol. Its IUPAC name is 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID59690554
Molecular FormulaC22H23ClN8
Molecular Weight434.94 g/mol
Exact Mass434.17
IUPAC Name4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2nccc(Cl)n2)CCN1/C(=N/c1cccc2cnccc12)NC#N
InChIInChI=1S/C22H23ClN8/c1-15(2)19-13-30(21-26-9-7-20(23)29-21)10-11-31(19)22(27-14-24)28-18-5-3-4-16-12-25-8-6-17(16)18/h3-9,12,15,19H,10-11,13H2,1-2H3,(H,27,28)
InChIKeyBUMNDQXCLCGXLV-UHFFFAOYSA-N
XLogP3.58
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.58
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-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-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-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide (CID 59690554) is 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide is CC(C)C1CN(c2nccc(Cl)n2)CCN1/C(=N/c1cccc2cnccc12)NC#N.
What is the InChIKey of 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is BUMNDQXCLCGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8/c1-15(2)19-13-30(21-26-9-7-20(23)29-21)10-11-31(19)22(27-14-24)28-18-5-3-4-16-12-25-8-6-17(16)18/h3-9,12,15,19H,10-11,13H2,1-2H3,(H,27,28).
What are the key properties of 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide?
4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 434.94 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).