2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C31H36FN7O3 — CID 145052456

About 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 145052456) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 145052456
• Molecular Formula: C31H36FN7O3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.29
• IUPAC Name: 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: COCC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(C5CCN(C)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C31H36FN7O3/c1-20-14-24(5-6-25(20)21-8-11-38(2)12-9-21)36-31-35-19-34-30(37-31)22-4-7-27(23(15-22)16-33)42-28-10-13-39(17-26(28)32)29(40)18-41-3/h4-7,14-15,19,21,26,28H,8-13,17-18H2,1-3H3,(H,34,35,36,37)/t26-,28?/m1/s1
• InChIKey: GDMLXKZMNHJKNI-HSLSYKTRSA-N
• XLogP: 4.24
• TPSA: 116.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 145052456) is 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is COCC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(C5CCN(C)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is GDMLXKZMNHJKNI-HSLSYKTRSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-20-14-24(5-6-25(20)21-8-11-38(2)12-9-21)36-31-35-19-34-30(37-31)22-4-7-27(23(15-22)16-33)42-28-10-13-39(17-26(28)32)29(40)18-41-3/h4-7,14-15,19,21,26,28H,8-13,17-18H2,1-3H3,(H,34,35,36,37)/t26-,28?/m1/s1.

What are the key properties of 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 573.67 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 145052456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).