N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C32H37F3N8O2Si — CID 170547474

About N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 170547474) has the molecular formula C32H37F3N8O2Si and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• PubChem CID: 170547474
• Molecular Formula: C32H37F3N8O2Si
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.28
• IUPAC Name: N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• SMILES: C[Si](C)(C)CCOCn1cc(Nc2ccnc(-c3cccc(C(F)(F)F)c3)n2)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1
• InChI: InChI=1S/C32H37F3N8O2Si/c1-46(2,3)16-15-45-21-43-20-27(37-28-9-10-36-30(40-28)23-5-4-6-24(18-23)32(33,34)35)29(41-43)31-38-25-8-7-22(17-26(25)39-31)19-42-11-13-44-14-12-42/h4-10,17-18,20H,11-16,19,21H2,1-3H3,(H,38,39)(H,36,37,40)
• InChIKey: RVAXSAOISIKBSK-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 106.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	6.79
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 N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The IUPAC name of N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 170547474) is N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

What is the SMILES notation for N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The canonical SMILES for N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is C[Si](C)(C)CCOCn1cc(Nc2ccnc(-c3cccc(C(F)(F)F)c3)n2)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1.

What is the InChIKey of N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The InChIKey is RVAXSAOISIKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O2Si/c1-46(2,3)16-15-45-21-43-20-27(37-28-9-10-36-30(40-28)23-5-4-6-24(18-23)32(33,34)35)29(41-43)31-38-25-8-7-22(17-26(25)39-31)19-42-11-13-44-14-12-42/h4-10,17-18,20H,11-16,19,21H2,1-3H3,(H,38,39)(H,36,37,40).

What are the key properties of N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 650.78 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 170547474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).