5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C26H27FN8O3 — CID 139353672

About 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 139353672) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 139353672
• Molecular Formula: C26H27FN8O3
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.22
• IUPAC Name: 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
• SMILES: [H]/N=C(\C)c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)cc1NC
• InChI: InChI=1S/C26H27FN8O3/c1-15(29)19-5-4-18(10-21(19)30-2)33-26-32-14-31-25(34-26)16-3-6-22(17(9-16)11-28)38-23-7-8-35(12-20(23)27)24(37)13-36/h3-6,9-10,14,20,23,29-30,36H,7-8,12-13H2,1-2H3,(H,31,32,33,34)/b29-15+/t20-,23?/m1/s1
• InChIKey: HKUILJFXVFFUGX-UXBHBBKXSA-N
• XLogP: 2.89
• TPSA: 160.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 139353672) is 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is [H]/N=C(\C)c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)cc1NC.

What is the InChIKey of 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?

The InChIKey is HKUILJFXVFFUGX-UXBHBBKXSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-15(29)19-5-4-18(10-21(19)30-2)33-26-32-14-31-25(34-26)16-3-6-22(17(9-16)11-28)38-23-7-8-35(12-20(23)27)24(37)13-36/h3-6,9-10,14,20,23,29-30,36H,7-8,12-13H2,1-2H3,(H,31,32,33,34)/b29-15+/t20-,23?/m1/s1.

What are the key properties of 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?

5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 518.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-ethanimidoyl-3-(methylamino)anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139353672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).