4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide

C22H26FN7O2 — CID 139005476

About 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide

4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide (PubChem CID 139005476) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide
• PubChem CID: 139005476
• Molecular Formula: C22H26FN7O2
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.21
• IUPAC Name: 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide
• SMILES: CCOc1cc(NC2CCN(C(=O)NCc3ccc(-n4ccnc4)c(F)c3)CC2)ncn1
• InChI: InChI=1S/C22H26FN7O2/c1-2-32-21-12-20(26-14-27-21)28-17-5-8-29(9-6-17)22(31)25-13-16-3-4-19(18(23)11-16)30-10-7-24-15-30/h3-4,7,10-12,14-15,17H,2,5-6,8-9,13H2,1H3,(H,25,31)(H,26,27,28)
• InChIKey: PFJCHMQZIXNCSD-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide?

The IUPAC name of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide (CID 139005476) is 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide is CCOc1cc(NC2CCN(C(=O)NCc3ccc(-n4ccnc4)c(F)c3)CC2)ncn1.

What is the InChIKey of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide?

The InChIKey is PFJCHMQZIXNCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-2-32-21-12-20(26-14-27-21)28-17-5-8-29(9-6-17)22(31)25-13-16-3-4-19(18(23)11-16)30-10-7-24-15-30/h3-4,7,10-12,14-15,17H,2,5-6,8-9,13H2,1H3,(H,25,31)(H,26,27,28).

What are the key properties of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide?

4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 139005476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).