4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid

C33H26F3N5O4 — CID 66963237

About 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66963237) has the molecular formula C33H26F3N5O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66963237
• Molecular Formula: C33H26F3N5O4
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.19
• IUPAC Name: 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: NCCc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H25N5O2.C2HF3O2/c32-16-15-20-11-13-21(14-12-20)31(37)36-23-6-3-5-22(17-23)35-29-18-27(33-19-34-29)26-9-4-8-25-24-7-1-2-10-28(24)38-30(25)26;3-2(4,5)1(6)7/h1-14,17-19H,15-16,32H2,(H,36,37)(H,33,34,35);(H,6,7)
• InChIKey: MJVBODWNGIOMQR-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 143.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 66963237) is 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid is NCCc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MJVBODWNGIOMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2.C2HF3O2/c32-16-15-20-11-13-21(14-12-20)31(37)36-23-6-3-5-22(17-23)35-29-18-27(33-19-34-29)26-9-4-8-25-24-7-1-2-10-28(24)38-30(25)26;3-2(4,5)1(6)7/h1-14,17-19H,15-16,32H2,(H,36,37)(H,33,34,35);(H,6,7).

What are the key properties of 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid?

4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.60 g/mol, XLogP of 7.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66963237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).