3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile

C27H32N6O2Si — CID 123594014

About 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile

3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile (PubChem CID 123594014) has the molecular formula C27H32N6O2Si and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile
• PubChem CID: 123594014
• Molecular Formula: C27H32N6O2Si
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.24
• IUPAC Name: 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile
• SMILES: C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(CNCCC#N)ccc3c2)nc1
• InChI: InChI=1S/C27H32N6O2Si/c1-36(2,3)16-15-34-20-33-26(11-14-31-33)22-6-10-27(30-18-22)35-24-8-9-25-21(17-24)5-7-23(32-25)19-29-13-4-12-28/h5-11,14,17-18,29H,4,13,15-16,19-20H2,1-3H3
• InChIKey: BTKDZJNLJMRLNC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile?

The IUPAC name of 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile (CID 123594014) is 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile.

What is the SMILES notation for 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile?

The canonical SMILES for 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile is C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(CNCCC#N)ccc3c2)nc1.

What is the InChIKey of 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile?

The InChIKey is BTKDZJNLJMRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2Si/c1-36(2,3)16-15-34-20-33-26(11-14-31-33)22-6-10-27(30-18-22)35-24-8-9-25-21(17-24)5-7-23(32-25)19-29-13-4-12-28/h5-11,14,17-18,29H,4,13,15-16,19-20H2,1-3H3.

What are the key properties of 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile?

3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile has a molecular weight of 500.68 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methylamino]propanenitrile is sourced from PubChem (CID 123594014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).