tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

C104H100ClF9N30O14S — CID 159899099

About tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159899099) has the molecular formula C104H100ClF9N30O14S and a molecular weight of 2232.64 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 159899099
• Molecular Formula: C104H100ClF9N30O14S
• Molecular Weight: 2232.64 g/mol
• Exact Mass: 2230.73
• IUPAC Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)n(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)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+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C28H26N8O3.C26H28ClN7O3.C22H20N8O.C22H23N7OS.3C2HF3O2/c1-2-3-14-35-23-25(32-27(35)34-15-12-31-13-16-34)33-28(39-22-7-5-4-6-21(22)24(30)37)36(26(23)38)18-20-10-8-19(17-29)9-11-20;1-5-6-11-33-20-21(29-23(27)34(22(20)35)17-19-9-7-18(16-28)8-10-19)30-24(33)31-12-14-32(15-13-31)25(36)37-26(2,3)4;1-3-4-11-29-18-19(27-22(29)28-12-9-25-10-13-28)26-21(24-2)30(20(18)31)15-17-7-5-16(14-23)6-8-17;1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26-22(31-2)29(20(18)30)15-17-7-5-16(14-23)6-8-17;3*3-2(4,5)1(6)7/h4-11,31H,12-16,18H2,1H3,(H2,30,37);7-10H,11-15,17H2,1-4H3;5-8,25H,9-13,15H2,1H3;5-8,24H,9-13,15H2,1-2H3;3*(H,6,7)
• InChIKey: FKKZUSYOBQIVRL-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 553.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2232.64
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

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 tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (CID 159899099) is tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)n(Cc3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)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+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1Cc1ccc(C#N)cc1.

What is the InChIKey of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is FKKZUSYOBQIVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3.C26H28ClN7O3.C22H20N8O.C22H23N7OS.3C2HF3O2/c1-2-3-14-35-23-25(32-27(35)34-15-12-31-13-16-34)33-28(39-22-7-5-4-6-21(22)24(30)37)36(26(23)38)18-20-10-8-19(17-29)9-11-20;1-5-6-11-33-20-21(29-23(27)34(22(20)35)17-19-9-7-18(16-28)8-10-19)30-24(33)31-12-14-32(15-13-31)25(36)37-26(2,3)4;1-3-4-11-29-18-19(27-22(29)28-12-9-25-10-13-28)26-21(24-2)30(20(18)31)15-17-7-5-16(14-23)6-8-17;1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26-22(31-2)29(20(18)30)15-17-7-5-16(14-23)6-8-17;3*3-2(4,5)1(6)7/h4-11,31H,12-16,18H2,1H3,(H2,30,37);7-10H,11-15,17H2,1-4H3;5-8,25H,9-13,15H2,1H3;5-8,24H,9-13,15H2,1-2H3;3*(H,6,7).

What are the key properties of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2232.64 g/mol, XLogP of 10.15, 20 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159899099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).