(2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid

C25H21F3N4O3 — CID 24894989

About (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 24894989) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 24894989
• Molecular Formula: C25H21F3N4O3
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.16
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: Nc1nc(OC(c2ccc3ccccc3c2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H21F3N4O3/c26-25(27,28)22(18-10-9-15-3-1-2-4-17(15)12-18)35-21-13-20(31-24(30)32-21)16-7-5-14(6-8-16)11-19(29)23(33)34/h1-10,12-13,19,22H,11,29H2,(H,33,34)(H2,30,31,32)/t19-,22?/m0/s1
• InChIKey: UWSJNTAQMVFLHD-YDNXMHBPSA-N
• XLogP: 4.52
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid (CID 24894989) is (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccc3ccccc3c2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.

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

The InChIKey is UWSJNTAQMVFLHD-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c26-25(27,28)22(18-10-9-15-3-1-2-4-17(15)12-18)35-21-13-20(31-24(30)32-21)16-7-5-14(6-8-16)11-19(29)23(33)34/h1-10,12-13,19,22H,11,29H2,(H,33,34)(H2,30,31,32)/t19-,22?/m0/s1.

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

(2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 482.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-amino-6-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).