2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C25H21F3N4O3S — CID 66742490

About 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 66742490) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 66742490
• Molecular Formula: C25H21F3N4O3S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: Nc1nc(OC(c2ccccc2-c2ccsc2)C(F)(F)F)cc(-c2ccc(CC(N)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H21F3N4O3S/c26-25(27,28)22(18-4-2-1-3-17(18)16-9-10-36-13-16)35-21-12-20(31-24(30)32-21)15-7-5-14(6-8-15)11-19(29)23(33)34/h1-10,12-13,19,22H,11,29H2,(H,33,34)(H2,30,31,32)
• InChIKey: IKZFWPWWVQTDCT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 66742490) is 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccccc2-c2ccsc2)C(F)(F)F)cc(-c2ccc(CC(N)C(=O)O)cc2)n1.

What is the InChIKey of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is IKZFWPWWVQTDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c26-25(27,28)22(18-4-2-1-3-17(18)16-9-10-36-13-16)35-21-12-20(31-24(30)32-21)15-7-5-14(6-8-15)11-19(29)23(33)34/h1-10,12-13,19,22H,11,29H2,(H,33,34)(H2,30,31,32).

What are the key properties of 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 514.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 66742490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).