N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C32H38F3N7O2 — CID 137351881

About N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137351881) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 137351881
• Molecular Formula: C32H38F3N7O2
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.30
• IUPAC Name: N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NCCOC)CC3)nc12
• InChI: InChI=1S/C32H38F3N7O2/c1-4-21-16-22(17-23-19-37-31(40-30(21)23)38-26-10-8-25(9-11-26)36-12-13-44-3)27-18-28(41-42(27)2)39-29(43)15-20-6-5-7-24(14-20)32(33,34)35/h5-7,14,16-19,25-26,36H,4,8-13,15H2,1-3H3,(H,37,38,40)(H,39,41,43)
• InChIKey: DETVDVXJPPCVIM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 137351881) is N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NCCOC)CC3)nc12.

What is the InChIKey of N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is DETVDVXJPPCVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-4-21-16-22(17-23-19-37-31(40-30(21)23)38-26-10-8-25(9-11-26)36-12-13-44-3)27-18-28(41-42(27)2)39-29(43)15-20-6-5-7-24(14-20)32(33,34)35/h5-7,14,16-19,25-26,36H,4,8-13,15H2,1-3H3,(H,37,38,40)(H,39,41,43).

What are the key properties of N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 609.70 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137351881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).