N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

C29H30F5N9O3 — CID 78333467

About N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 78333467) has the molecular formula C29H30F5N9O3 and a molecular weight of 647.61 g/mol. Its IUPAC name is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 78333467
• Molecular Formula: C29H30F5N9O3
• Molecular Weight: 647.61 g/mol
• Exact Mass: 647.24
• IUPAC Name: N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29F2N9O.C2HF3O2/c1-36(2)18-5-3-17(4-6-18)9-10-38-16-31-24-25(34-27(35-26(24)38)37-11-13-39-14-12-37)30-15-21-32-20-8-7-19(28)22(29)23(20)33-21;3-2(4,5)1(6)7/h3-8,16H,9-15H2,1-2H3,(H,32,33)(H,30,34,35);(H,6,7)
• InChIKey: JJARMRVQJXMHPK-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 137.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (CID 78333467) is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is CN(C)c1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

The InChIKey is JJARMRVQJXMHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N9O.C2HF3O2/c1-36(2)18-5-3-17(4-6-18)9-10-38-16-31-24-25(34-27(35-26(24)38)37-11-13-39-14-12-37)30-15-21-32-20-8-7-19(28)22(29)23(20)33-21;3-2(4,5)1(6)7/h3-8,16H,9-15H2,1-2H3,(H,32,33)(H,30,34,35);(H,6,7).

What are the key properties of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 647.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 78333467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).