(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C26H23F3N4O5 — CID 25026696

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25026696) has the molecular formula C26H23F3N4O5 and a molecular weight of 528.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 25026696
• Molecular Formula: C26H23F3N4O5
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.16
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: COc1cc(C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)ccc1-c1ccco1
• InChI: InChI=1S/C26H23F3N4O5/c1-36-21-12-16(8-9-17(21)20-3-2-10-37-20)23(26(27,28)29)38-22-13-19(32-25(31)33-22)15-6-4-14(5-7-15)11-18(30)24(34)35/h2-10,12-13,18,23H,11,30H2,1H3,(H,34,35)(H2,31,32,33)/t18-,23?/m0/s1
• InChIKey: QYSQXNZPRSYULG-XNUZUHMRSA-N
• XLogP: 4.63
• TPSA: 146.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25026696) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]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-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is COc1cc(C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)ccc1-c1ccco1.

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

The InChIKey is QYSQXNZPRSYULG-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c1-36-21-12-16(8-9-17(21)20-3-2-10-37-20)23(26(27,28)29)38-22-13-19(32-25(31)33-22)15-6-4-14(5-7-15)11-18(30)24(34)35/h2-10,12-13,18,23H,11,30H2,1H3,(H,34,35)(H2,31,32,33)/t18-,23?/m0/s1.

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 528.49 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25026696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).