4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)

C115H102ClF9N26O16 — CID 159498392

About 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)

4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159498392) has the molecular formula C115H102ClF9N26O16 and a molecular weight of 2310.68 g/mol. Its IUPAC name is 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 159498392
• Molecular Formula: C115H102ClF9N26O16
• Molecular Weight: 2310.68 g/mol
• Exact Mass: 2308.75
• IUPAC Name: 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Cl)n(Cc3ccc(C#N)cc3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1ccccc1Cn1c(Oc2ccc(C(=O)O)cc2)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O.[C-]#[N+]c1ccccc1Cn1c(Oc2ccccc2C#N)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O.[C-]#[N+]c1ccccc1Cn1c(Oc2ccccc2C(N)=O)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O
• InChI: InChI=1S/C29H27N7O3.C29H25N7O2.C29H26N6O4.C22H21ClN6O.3C2HF3O2/c1-3-4-18-35-24-26(32-28(35)34-16-10-5-11-17-34)33-29(39-23-15-9-7-13-21(23)25(30)37)36(27(24)38)19-20-12-6-8-14-22(20)31-2;1-3-4-18-35-25-26(32-28(35)34-16-10-5-11-17-34)33-29(38-24-15-9-7-12-21(24)19-30)36(27(25)37)20-22-13-6-8-14-23(22)31-2;1-3-4-18-34-24-25(31-28(34)33-16-8-5-9-17-33)32-29(39-22-14-12-20(13-15-22)27(37)38)35(26(24)36)19-21-10-6-7-11-23(21)30-2;1-2-3-13-28-18-19(26-22(28)27-11-5-4-6-12-27)25-21(23)29(20(18)30)15-17-9-7-16(14-24)8-10-17;3*3-2(4,5)1(6)7/h6-9,12-15H,5,10-11,16-19H2,1H3,(H2,30,37);6-9,12-15H,5,10-11,16-18,20H2,1H3;6-7,10-15H,5,8-9,16-19H2,1H3,(H,37,38);7-10H,4-6,11-13,15H2,1H3;3*(H,6,7)
• InChIKey: FLONWKOVEQPVQR-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 504.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.68
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid) (CID 159498392) is 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Cl)n(Cc3ccc(C#N)cc3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1ccccc1Cn1c(Oc2ccc(C(=O)O)cc2)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O.[C-]#[N+]c1ccccc1Cn1c(Oc2ccccc2C#N)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O.[C-]#[N+]c1ccccc1Cn1c(Oc2ccccc2C(N)=O)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O.

What is the InChIKey of 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is FLONWKOVEQPVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3.C29H25N7O2.C29H26N6O4.C22H21ClN6O.3C2HF3O2/c1-3-4-18-35-24-26(32-28(35)34-16-10-5-11-17-34)33-29(39-23-15-9-7-13-21(23)25(30)37)36(27(24)38)19-20-12-6-8-14-22(20)31-2;1-3-4-18-35-25-26(32-28(35)34-16-10-5-11-17-34)33-29(38-24-15-9-7-12-21(24)19-30)36(27(25)37)20-22-13-6-8-14-23(22)31-2;1-3-4-18-34-24-25(31-28(34)33-16-8-5-9-17-33)32-29(39-22-14-12-20(13-15-22)27(37)38)35(26(24)36)19-21-10-6-7-11-23(21)30-2;1-2-3-13-28-18-19(26-22(28)27-11-5-4-6-12-27)25-21(23)29(20(18)30)15-17-9-7-16(14-24)8-10-17;3*3-2(4,5)1(6)7/h6-9,12-15H,5,10-11,16-19H2,1H3,(H2,30,37);6-9,12-15H,5,10-11,16-18,20H2,1H3;6-7,10-15H,5,8-9,16-19H2,1H3,(H,37,38);7-10H,4-6,11-13,15H2,1H3;3*(H,6,7).

What are the key properties of 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid)?

4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2310.68 g/mol, XLogP of 18.74, 24 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-but-2-ynyl-2-chloro-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzoic acid;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159498392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).