2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C27H39N5O4Si — CID 150140025

About 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 150140025) has the molecular formula C27H39N5O4Si and a molecular weight of 525.73 g/mol. Its IUPAC name is 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
• PubChem CID: 150140025
• Molecular Formula: C27H39N5O4Si
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.28
• IUPAC Name: 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
• SMILES: CC(C)(O)c1cc(Nc2cc(Oc3cn(COCC[Si](C)(C)C)nc3C3CCOCC3)ccn2)ccn1
• InChI: InChI=1S/C27H39N5O4Si/c1-27(2,33)24-16-21(6-10-28-24)30-25-17-22(7-11-29-25)36-23-18-32(19-35-14-15-37(3,4)5)31-26(23)20-8-12-34-13-9-20/h6-7,10-11,16-18,20,33H,8-9,12-15,19H2,1-5H3,(H,28,29,30)
• InChIKey: FDBXGEAOILKBRU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 150140025) is 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(Nc2cc(Oc3cn(COCC[Si](C)(C)C)nc3C3CCOCC3)ccn2)ccn1.

What is the InChIKey of 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The InChIKey is FDBXGEAOILKBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4Si/c1-27(2,33)24-16-21(6-10-28-24)30-25-17-22(7-11-29-25)36-23-18-32(19-35-14-15-37(3,4)5)31-26(23)20-8-12-34-13-9-20/h6-7,10-11,16-18,20,33H,8-9,12-15,19H2,1-5H3,(H,28,29,30).

What are the key properties of 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 525.73 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 150140025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).