2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid

C24H20ClF4N9O2 — CID 70679334

About 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid

2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 70679334) has the molecular formula C24H20ClF4N9O2 and a molecular weight of 577.93 g/mol. Its IUPAC name is 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 70679334
• Molecular Formula: C24H20ClF4N9O2
• Molecular Weight: 577.93 g/mol
• Exact Mass: 577.14
• IUPAC Name: 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid
• SMILES: NC1CN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H19ClFN9.C2HF3O2/c23-12-4-5-16-17(6-12)29-18(28-16)8-26-20-19-21(31-22(30-20)32-9-14(25)10-32)33(11-27-19)15-3-1-2-13(24)7-15;3-2(4,5)1(6)7/h1-7,11,14H,8-10,25H2,(H,28,29)(H,26,30,31);(H,6,7)
• InChIKey: DFYNYMHHXVLMPQ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 150.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid (CID 70679334) is 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid is NC1CN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid?

The InChIKey is DFYNYMHHXVLMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN9.C2HF3O2/c23-12-4-5-16-17(6-12)29-18(28-16)8-26-20-19-21(31-22(30-20)32-9-14(25)10-32)33(11-27-19)15-3-1-2-13(24)7-15;3-2(4,5)1(6)7/h1-7,11,14H,8-10,25H2,(H,28,29)(H,26,30,31);(H,6,7).

What are the key properties of 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid?

2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 577.93 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminoazetidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70679334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).