2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

C25H29F2N5O5 — CID 142682948

About 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682948) has the molecular formula C25H29F2N5O5 and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682948
• Molecular Formula: C25H29F2N5O5
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)Nc1nc(NCc2cc(F)ccc2F)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H29F2N5O5/c1-15(2)29-23-30-22(28-14-16-13-17(26)5-10-20(16)27)31-24(32-23)36-12-11-35-18-6-8-19(9-7-18)37-25(3,4)21(33)34/h5-10,13,15H,11-12,14H2,1-4H3,(H,33,34)(H2,28,29,30,31,32)
• InChIKey: GAHXHNGXLDFCQO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682948) is 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)Nc1nc(NCc2cc(F)ccc2F)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1.

What is the InChIKey of 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is GAHXHNGXLDFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O5/c1-15(2)29-23-30-22(28-14-16-13-17(26)5-10-20(16)27)31-24(32-23)36-12-11-35-18-6-8-19(9-7-18)37-25(3,4)21(33)34/h5-10,13,15H,11-12,14H2,1-4H3,(H,33,34)(H2,28,29,30,31,32).

What are the key properties of 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 517.53 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).