2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C28H28F3N5O4 — CID 90980539

About 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 90980539) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 90980539
• Molecular Formula: C28H28F3N5O4
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: CN(C)Cc1ccc(-c2ccccc2C(Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)o1
• InChI: InChI=1S/C28H28F3N5O4/c1-36(2)15-18-11-12-23(39-18)19-5-3-4-6-20(19)25(28(29,30)31)40-24-14-22(34-27(33)35-24)17-9-7-16(8-10-17)13-21(32)26(37)38/h3-12,14,21,25H,13,15,32H2,1-2H3,(H,37,38)(H2,33,34,35)
• InChIKey: TVEJYMSLGSGUQS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 140.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	4.68
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-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 90980539) is 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is CN(C)Cc1ccc(-c2ccccc2C(Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)o1.

What is the InChIKey of 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is TVEJYMSLGSGUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-36(2)15-18-11-12-23(39-18)19-5-3-4-6-20(19)25(28(29,30)31)40-24-14-22(34-27(33)35-24)17-9-7-16(8-10-17)13-21(32)26(37)38/h3-12,14,21,25H,13,15,32H2,1-2H3,(H,37,38)(H2,33,34,35).

What are the key properties of 2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

2-amino-3-[4-[2-amino-6-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 555.56 g/mol, XLogP of 4.68, 10 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-[1-[2-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 90980539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).