2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid

C30H39FN6O3 — CID 25176835

About 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25176835) has the molecular formula C30H39FN6O3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
• PubChem CID: 25176835
• Molecular Formula: C30H39FN6O3
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.31
• IUPAC Name: 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
• SMILES: CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3CC)n2)cc1)C(=O)O
• InChI: InChI=1S/C30H39FN6O3/c1-4-22(27(38)39)20-21-9-15-26(16-10-21)40-19-18-36(3)29-33-28(32-24-13-11-23(31)12-14-24)34-30(35-29)37-17-7-6-8-25(37)5-2/h9-16,22,25H,4-8,17-20H2,1-3H3,(H,38,39)(H,32,33,34,35)
• InChIKey: BGQHJVIYTBPDPV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?

The IUPAC name of 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 25176835) is 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

What is the SMILES notation for 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?

The canonical SMILES for 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3CC)n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?

The InChIKey is BGQHJVIYTBPDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-4-22(27(38)39)20-21-9-15-26(16-10-21)40-19-18-36(3)29-33-28(32-24-13-11-23(31)12-14-24)34-30(35-29)37-17-7-6-8-25(37)5-2/h9-16,22,25H,4-8,17-20H2,1-3H3,(H,38,39)(H,32,33,34,35).

What are the key properties of 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?

2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 550.68 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25176835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).