N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine

C25H30ClN5O2Si — CID 170614563

About N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine (PubChem CID 170614563) has the molecular formula C25H30ClN5O2Si and a molecular weight of 496.09 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine.

Molecular Properties

• Compound Name: N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine
• PubChem CID: 170614563
• Molecular Formula: C25H30ClN5O2Si
• Molecular Weight: 496.09 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine
• SMILES: Cc1c(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)cnn1COCC[Si](C)(C)C
• InChI: InChI=1S/C25H30ClN5O2Si/c1-18-20(14-29-31(18)17-32-11-12-34(2,3)4)16-33-22-6-7-23-19(13-22)9-10-27-25(23)30-21-5-8-24(26)28-15-21/h5-10,13-15H,11-12,16-17H2,1-4H3,(H,27,30)
• InChIKey: SFYBPCRJJZGXJC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.09
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine?

The IUPAC name of N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine (CID 170614563) is N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine.

What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine?

The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine is Cc1c(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)cnn1COCC[Si](C)(C)C.

What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine?

The InChIKey is SFYBPCRJJZGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2Si/c1-18-20(14-29-31(18)17-32-11-12-34(2,3)4)16-33-22-6-7-23-19(13-22)9-10-27-25(23)30-21-5-8-24(26)28-15-21/h5-10,13-15H,11-12,16-17H2,1-4H3,(H,27,30).

What are the key properties of N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine?

N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine has a molecular weight of 496.09 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine is sourced from PubChem (CID 170614563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).