[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane

C72H72F6N16O13 — CID 176518258

IUPAC[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane
SMILESC1CCOC1.CC(=O)NCc1ccc(C(=O)OC(=O)c2ccc(CNC(C)=O)cc2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1.O=C(NCc1ccccc1)C(F)(F)F.O=C=O.[2H]C#C
InChIInChI=1S/C23H20F3N7O3.C20H20N2O5.C13H14N6O.C9H8F3NO.C4H8O.C2H2.CO2/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20;1-13(23)21-11-15-3-7-17(8-4-15)19(25)27-20(26)18-9-5-16(6-10-18)12-22-14(2)24;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;10-9(11,12)8(14)13-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2;2-1-3/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33);3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1-5H,6H2,(H,13,14);1-4H2;1-2H;/i;;;;;1D;
InChIKeyBLQCCSQJBCXMFS-OGKIIUBNSA-N
MW1484.46 g/mol
LogP7.88
Rot. Bonds20

About [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane

[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane (PubChem CID 176518258) has the molecular formula C72H72F6N16O13 and a molecular weight of 1484.46 g/mol. Its IUPAC name is [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane.

Molecular Properties

Compound Name[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane
PubChem CID176518258
Molecular FormulaC72H72F6N16O13
Molecular Weight1484.46 g/mol
Exact Mass1483.54
IUPAC Name[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane
SMILESC1CCOC1.CC(=O)NCc1ccc(C(=O)OC(=O)c2ccc(CNC(C)=O)cc2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1.O=C(NCc1ccccc1)C(F)(F)F.O=C=O.[2H]C#C
InChIInChI=1S/C23H20F3N7O3.C20H20N2O5.C13H14N6O.C9H8F3NO.C4H8O.C2H2.CO2/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20;1-13(23)21-11-15-3-7-17(8-4-15)19(25)27-20(26)18-9-5-16(6-10-18)12-22-14(2)24;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;10-9(11,12)8(14)13-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2;2-1-3/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33);3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1-5H,6H2,(H,13,14);1-4H2;1-2H;/i;;;;;1D;
InChIKeyBLQCCSQJBCXMFS-OGKIIUBNSA-N
XLogP7.88
TPSA437.68 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001484.46
LogP ≤ 57.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane with MolForge

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Related Compounds

Methyl 4-[[[2-(6-phenylmethoxypurin-9-yl)acetyl]amino]methyl]benzoate
CID 44246643
SNAP-CoraFluor-1 ligand
CID 156024452
(4-Methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
CID 117081211
N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
CID 58107593
N-(4-((2-amino-9H-purin-6-yloxy)methyl)benzyl)-4-((2,2,2-trifluoroacetamido)methyl)benzamide
CID 58445966
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
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
N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
CID 88984654
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[(trifluoromethylamino)methyl]benzamide
CID 89891384
N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 123767203
4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 159574480
bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)
CID 160733671

Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane?
The IUPAC name of [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane (CID 176518258) is [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane.
What is the SMILES notation for [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane?
The canonical SMILES for [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane is C1CCOC1.CC(=O)NCc1ccc(C(=O)OC(=O)c2ccc(CNC(C)=O)cc2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1.O=C(NCc1ccccc1)C(F)(F)F.O=C=O.[2H]C#C.
What is the InChIKey of [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane?
The InChIKey is BLQCCSQJBCXMFS-OGKIIUBNSA-N. The full InChI is InChI=1S/C23H20F3N7O3.C20H20N2O5.C13H14N6O.C9H8F3NO.C4H8O.C2H2.CO2/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20;1-13(23)21-11-15-3-7-17(8-4-15)19(25)27-20(26)18-9-5-16(6-10-18)12-22-14(2)24;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;10-9(11,12)8(14)13-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2;2-1-3/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33);3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1-5H,6H2,(H,13,14);1-4H2;1-2H;/i;;;;;1D;.
What are the key properties of [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane?
[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane has a molecular weight of 1484.46 g/mol, XLogP of 7.88, 20 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane is sourced from PubChem (CID 176518258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).