N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

C33H33F3N10O3 — CID 87334707

IUPACN-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCc3nc4nc(N)nc(OCc5ccc(CNC(=O)C(F)(F)F)cc5)c4[nH]3)cc2)cc1
InChIInChI=1S/C33H33F3N10O3/c1-46(2)25-15-13-24(14-16-25)45-44-23-11-9-22(10-12-23)29(47)38-17-3-4-26-40-27-28(41-26)42-32(37)43-30(27)49-19-21-7-5-20(6-8-21)18-39-31(48)33(34,35)36/h5-16H,3-4,17-19H2,1-2H3,(H,38,47)(H,39,48)(H3,37,40,41,42,43)/b45-44+
InChIKeyMGVROHXTVBXLBF-JQOKOOLQSA-N
MW674.69 g/mol
LogP5.54
Rot. Bonds13

About N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (PubChem CID 87334707) 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]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
PubChem CID87334707
Molecular FormulaC33H33F3N10O3
Molecular Weight674.69 g/mol
Exact Mass674.27
IUPAC NameN-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCc3nc4nc(N)nc(OCc5ccc(CNC(=O)C(F)(F)F)cc5)c4[nH]3)cc2)cc1
InChIInChI=1S/C33H33F3N10O3/c1-46(2)25-15-13-24(14-16-25)45-44-23-11-9-22(10-12-23)29(47)38-17-3-4-26-40-27-28(41-26)42-32(37)43-30(27)49-19-21-7-5-20(6-8-21)18-39-31(48)33(34,35)36/h5-16H,3-4,17-19H2,1-2H3,(H,38,47)(H,39,48)(H3,37,40,41,42,43)/b45-44+
InChIKeyMGVROHXTVBXLBF-JQOKOOLQSA-N
XLogP5.54
TPSA175.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.69
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-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]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (CID 87334707) is N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-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]-7H-purin-8-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]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCc3nc4nc(N)nc(OCc5ccc(CNC(=O)C(F)(F)F)cc5)c4[nH]3)cc2)cc1.
What is the InChIKey of N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?
The InChIKey is MGVROHXTVBXLBF-JQOKOOLQSA-N. The full InChI is InChI=1S/C33H33F3N10O3/c1-46(2)25-15-13-24(14-16-25)45-44-23-11-9-22(10-12-23)29(47)38-17-3-4-26-40-27-28(41-26)42-32(37)43-30(27)49-19-21-7-5-20(6-8-21)18-39-31(48)33(34,35)36/h5-16H,3-4,17-19H2,1-2H3,(H,38,47)(H,39,48)(H3,37,40,41,42,43)/b45-44+.
What are the key properties of N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?
N-[3-[2-amino-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide has a molecular weight of 674.69 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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]-7H-purin-8-yl]propyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is sourced from PubChem (CID 87334707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).