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

C25H23F3N6O3 — CID 44610919

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

2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 44610919) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 44610919
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: 2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: Cc1ccn(-c2ccccc2[C@@H](Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C25H23F3N6O3/c1-14-10-11-34(33-14)20-5-3-2-4-17(20)22(25(26,27)28)37-21-13-19(31-24(30)32-21)16-8-6-15(7-9-16)12-18(29)23(35)36/h2-11,13,18,22H,12,29H2,1H3,(H,35,36)(H2,30,31,32)/t18?,22-/m1/s1
• InChIKey: JRAVLAUEZQKFDR-LMNIDFBRSA-N
• XLogP: 3.86
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 44610919) is 2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Cc1ccn(-c2ccccc2[C@@H](Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1.

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

The InChIKey is JRAVLAUEZQKFDR-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-14-10-11-34(33-14)20-5-3-2-4-17(20)22(25(26,27)28)37-21-13-19(31-24(30)32-21)16-8-6-15(7-9-16)12-18(29)23(35)36/h2-11,13,18,22H,12,29H2,1H3,(H,35,36)(H2,30,31,32)/t18?,22-/m1/s1.

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

2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 512.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 44610919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).