N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

C33H33F3N10O3 — CID 87333970

About N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (PubChem CID 87333970) has the molecular formula C33H33F3N10O3 and a molecular weight of 674.69 g/mol. Its IUPAC name is N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• PubChem CID: 87333970
• Molecular Formula: C33H33F3N10O3
• Molecular Weight: 674.69 g/mol
• Exact Mass: 674.27
• IUPAC Name: N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• SMILES: CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCn3cnc4c(OCc5ccc(CNC(=O)C(F)(F)F)cc5)nc(N)nc43)cc2)cc1
• InChI: InChI=1S/C33H33F3N10O3/c1-45(2)26-14-12-25(13-15-26)44-43-24-10-8-23(9-11-24)29(47)38-16-3-17-46-20-40-27-28(46)41-32(37)42-30(27)49-19-22-6-4-21(5-7-22)18-39-31(48)33(34,35)36/h4-15,20H,3,16-19H2,1-2H3,(H,38,47)(H,39,48)(H2,37,41,42)/b44-43+
• InChIKey: AYIGEOYXYJAJOO-VGFSZAGXSA-N
• XLogP: 5.47
• TPSA: 165.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The IUPAC name of N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (CID 87333970) is N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

What is the SMILES notation for N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The canonical SMILES for N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCn3cnc4c(OCc5ccc(CNC(=O)C(F)(F)F)cc5)nc(N)nc43)cc2)cc1.

What is the InChIKey of N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The InChIKey is AYIGEOYXYJAJOO-VGFSZAGXSA-N. The full InChI is InChI=1S/C33H33F3N10O3/c1-45(2)26-14-12-25(13-15-26)44-43-24-10-8-23(9-11-24)29(47)38-16-3-17-46-20-40-27-28(46)41-32(37)42-30(27)49-19-22-6-4-21(5-7-22)18-39-31(48)33(34,35)36/h4-15,20H,3,16-19H2,1-2H3,(H,38,47)(H,39,48)(H2,37,41,42)/b44-43+.

What are the key properties of N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide has a molecular weight of 674.69 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]purin-9-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is sourced from PubChem (CID 87333970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).