7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

C103H96ClF9N26O12S — CID 159195634

About 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159195634) has the molecular formula C103H96ClF9N26O12S and a molecular weight of 2128.57 g/mol. Its IUPAC name is 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 159195634
• Molecular Formula: C103H96ClF9N26O12S
• Molecular Weight: 2128.57 g/mol
• Exact Mass: 2126.70
• IUPAC Name: 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(N)=O)n(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC)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+]c1cccc(Cn2c(Cl)nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1.[C-]#[N+]c1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C29H27N7O3.C23H21N7O.C23H24N6OS.C22H21ClN6O.3C2HF3O2/c1-2-3-17-35-24-26(32-28(35)34-15-7-4-8-16-34)33-29(39-23-10-6-5-9-22(23)25(31)37)36(27(24)38)19-21-13-11-20(18-30)12-14-21;1-3-4-14-29-19-20(27-23(29)28-12-6-5-7-13-28)26-22(25-2)30(21(19)31)16-18-10-8-17(15-24)9-11-18;1-3-4-14-28-19-20(25-22(28)27-12-6-5-7-13-27)26-23(31-2)29(21(19)30)16-18-10-8-17(15-24)9-11-18;1-3-4-13-28-18-19(26-22(28)27-11-6-5-7-12-27)25-21(23)29(20(18)30)15-16-9-8-10-17(14-16)24-2;3*3-2(4,5)1(6)7/h5-6,9-14H,4,7-8,15-17,19H2,1H3,(H2,31,37);8-11H,5-7,12-14,16H2,1H3;8-11H,5-7,12-14,16H2,1-2H3;8-10,14H,5-7,11-13,15H2,1H3;3*(H,6,7)
• InChIKey: YTJULOFQQRAZPV-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 468.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.57
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

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 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (CID 159195634) is 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(N)=O)n(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC)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+]c1cccc(Cn2c(Cl)nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1.[C-]#[N+]c1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1Cc1ccc(C#N)cc1.

What is the InChIKey of 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YTJULOFQQRAZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3.C23H21N7O.C23H24N6OS.C22H21ClN6O.3C2HF3O2/c1-2-3-17-35-24-26(32-28(35)34-15-7-4-8-16-34)33-29(39-23-10-6-5-9-22(23)25(31)37)36(27(24)38)19-21-13-11-20(18-30)12-14-21;1-3-4-14-29-19-20(27-23(29)28-12-6-5-7-13-28)26-22(25-2)30(21(19)31)16-18-10-8-17(15-24)9-11-18;1-3-4-14-28-19-20(25-22(28)27-12-6-5-7-13-27)26-23(31-2)29(21(19)30)16-18-10-8-17(15-24)9-11-18;1-3-4-13-28-18-19(26-22(28)27-11-6-5-7-12-27)25-21(23)29(20(18)30)15-16-9-8-10-17(14-16)24-2;3*3-2(4,5)1(6)7/h5-6,9-14H,4,7-8,15-17,19H2,1H3,(H2,31,37);8-11H,5-7,12-14,16H2,1H3;8-11H,5-7,12-14,16H2,1-2H3;8-10,14H,5-7,11-13,15H2,1H3;3*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2128.57 g/mol, XLogP of 15.50, 20 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159195634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).