N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

C26H23F5N8O4 — CID 73265156

About N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 73265156) has the molecular formula C26H23F5N8O4 and a molecular weight of 606.51 g/mol. Its IUPAC name is N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 73265156
• Molecular Formula: C26H23F5N8O4
• Molecular Weight: 606.51 g/mol
• Exact Mass: 606.18
• IUPAC Name: N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc2c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22F2N8O2.C2HF3O2/c1-35-17-6-5-16-20(19(17)26)30-18(29-16)12-27-22-21-23(32-24(31-22)33-7-9-36-10-8-33)34(13-28-21)15-4-2-3-14(25)11-15;3-2(4,5)1(6)7/h2-6,11,13H,7-10,12H2,1H3,(H,29,30)(H,27,31,32);(H,6,7)
• InChIKey: JRGLAWZACQQBHU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 143.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (CID 73265156) is N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc2c1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

The InChIKey is JRGLAWZACQQBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8O2.C2HF3O2/c1-35-17-6-5-16-20(19(17)26)30-18(29-16)12-27-22-21-23(32-24(31-22)33-7-9-36-10-8-33)34(13-28-21)15-4-2-3-14(25)11-15;3-2(4,5)1(6)7/h2-6,11,13H,7-10,12H2,1H3,(H,29,30)(H,27,31,32);(H,6,7).

What are the key properties of N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 606.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73265156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).