6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine

C25H35ClN6O2Si — CID 86684149

About 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine

6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine (PubChem CID 86684149) has the molecular formula C25H35ClN6O2Si and a molecular weight of 515.13 g/mol. Its IUPAC name is 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine
• PubChem CID: 86684149
• Molecular Formula: C25H35ClN6O2Si
• Molecular Weight: 515.13 g/mol
• Exact Mass: 514.23
• IUPAC Name: 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine
• SMILES: C[Si](C)(C)CCOCn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)cc(Cl)cc21
• InChI: InChI=1S/C25H35ClN6O2Si/c1-35(2,3)11-10-33-18-32-17-28-25-22(12-19(26)13-23(25)32)29-24-5-4-20(14-27-24)30-6-8-31(9-7-30)21-15-34-16-21/h4-5,12-14,17,21H,6-11,15-16,18H2,1-3H3,(H,27,29)
• InChIKey: BQSWTVPIEJXROU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 67.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.13
LogP ≤ 5	4.66
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 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

The IUPAC name of 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine (CID 86684149) is 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine.

What is the SMILES notation for 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

The canonical SMILES for 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine is C[Si](C)(C)CCOCn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)cc(Cl)cc21.

What is the InChIKey of 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

The InChIKey is BQSWTVPIEJXROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O2Si/c1-35(2,3)11-10-33-18-32-17-28-25-22(12-19(26)13-23(25)32)29-24-5-4-20(14-27-24)30-6-8-31(9-7-30)21-15-34-16-21/h4-5,12-14,17,21H,6-11,15-16,18H2,1-3H3,(H,27,29).

What are the key properties of 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine has a molecular weight of 515.13 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine is sourced from PubChem (CID 86684149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).