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

C27H35FN6O3 — CID 25176897

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

2-[[4-[2-[[4-(diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25176897) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[4-(diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
• PubChem CID: 25176897
• Molecular Formula: C27H35FN6O3
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: 2-[[4-[2-[[4-(diethylamino)-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(N(CC)CC)n2)cc1)C(=O)O
• InChI: InChI=1S/C27H35FN6O3/c1-5-20(24(35)36)18-19-8-14-23(15-9-19)37-17-16-33(4)26-30-25(29-22-12-10-21(28)11-13-22)31-27(32-26)34(6-2)7-3/h8-15,20H,5-7,16-18H2,1-4H3,(H,35,36)(H,29,30,31,32)
• InChIKey: XDDCUOWAJFVLEL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-[[4-(diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 25176897) is 2-[[4-[2-[[4-(diethylamino)-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-(diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?

The canonical SMILES for 2-[[4-[2-[[4-(diethylamino)-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(N(CC)CC)n2)cc1)C(=O)O.

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

The InChIKey is XDDCUOWAJFVLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-5-20(24(35)36)18-19-8-14-23(15-9-19)37-17-16-33(4)26-30-25(29-22-12-10-21(28)11-13-22)31-27(32-26)34(6-2)7-3/h8-15,20H,5-7,16-18H2,1-4H3,(H,35,36)(H,29,30,31,32).

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

2-[[4-[2-[[4-(diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 510.61 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[4-(diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25176897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).