5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

C29H38FN7O — CID 130255728

About 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 130255728) has the molecular formula C29H38FN7O and a molecular weight of 519.67 g/mol. Its IUPAC name is 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
• PubChem CID: 130255728
• Molecular Formula: C29H38FN7O
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.31
• IUPAC Name: 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
• SMILES: CCc1c(NC)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CCC3(COC3)C2)CC1
• InChI: InChI=1S/C29H38FN7O/c1-3-24-26(31-2)32-20-33-28(24)36-11-8-22(9-12-36)27-34-25(21-4-6-23(30)7-5-21)16-37(27)15-14-35-13-10-29(17-35)18-38-19-29/h4-7,16,20,22H,3,8-15,17-19H2,1-2H3,(H,31,32,33)
• InChIKey: ZFTGINHCKKEBJI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The IUPAC name of 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (CID 130255728) is 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

What is the SMILES notation for 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The canonical SMILES for 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is CCc1c(NC)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CCC3(COC3)C2)CC1.

What is the InChIKey of 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The InChIKey is ZFTGINHCKKEBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O/c1-3-24-26(31-2)32-20-33-28(24)36-11-8-22(9-12-36)27-34-25(21-4-6-23(30)7-5-21)16-37(27)15-14-35-13-10-29(17-35)18-38-19-29/h4-7,16,20,22H,3,8-15,17-19H2,1-2H3,(H,31,32,33).

What are the key properties of 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 519.67 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-[4-[4-(4-fluorophenyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 130255728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).