tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride

C123H119ClF9N37O20 — CID 158073717

About tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride

tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride (PubChem CID 158073717) has the molecular formula C123H119ClF9N37O20 and a molecular weight of 2641.98 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride
• PubChem CID: 158073717
• Molecular Formula: C123H119ClF9N37O20
• Molecular Weight: 2641.98 g/mol
• Exact Mass: 2639.90
• IUPAC Name: tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)[nH]c(=O)c21.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1ccccc1Cn1c(Oc2ccccc2C(N)=O)nc2nc(N3CCNCC3)n(CC#CC)c2c1=O.[C-]#[N+]c1nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(CC#CC)c2c(=O)n1Cc1ccccc1C#N.[C-]#[N+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1Cc1ccccc1C#N
• InChI: InChI=1S/C28H26N8O3.C27H28N8O3.C22H20N8O.C20H21N7O3.C20H20N6O4.3C2HF3O2.ClH/c1-3-4-15-35-23-25(32-27(35)34-16-13-31-14-17-34)33-28(39-22-12-8-6-10-20(22)24(29)37)36(26(23)38)18-19-9-5-7-11-21(19)30-2;1-6-7-12-34-21-22(31-25(34)32-13-15-33(16-14-32)26(37)38-27(2,3)4)30-24(29-5)35(23(21)36)18-20-11-9-8-10-19(20)17-28;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)15-17-8-6-5-7-16(17)14-23;1-2-3-10-27-15-17(24-20(27)26-11-8-22-9-12-26)23-19(25-18(15)29)30-14-7-5-4-6-13(14)16(21)28;1-2-3-10-26-15-16(23-20(26)25-11-8-21-9-12-25)22-19(24-17(15)27)30-14-6-4-13(5-7-14)18(28)29;3*3-2(4,5)1(6)7;/h5-12,31H,13-18H2,1H3,(H2,29,37);8-11H,12-16,18H2,1-4H3;5-8,25H,9-13,15H2,1H3;4-7,22H,8-12H2,1H3,(H2,21,28)(H,23,25,29);4-7,21H,8-12H2,1H3,(H,28,29)(H,22,24,27);3*(H,6,7);1H
• InChIKey: FZZBWAQROFQXHV-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 702.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2641.98
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

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-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride?

The IUPAC name of tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride (CID 158073717) is tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride.

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

The canonical SMILES for tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)[nH]c(=O)c21.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1ccccc1Cn1c(Oc2ccccc2C(N)=O)nc2nc(N3CCNCC3)n(CC#CC)c2c1=O.[C-]#[N+]c1nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(CC#CC)c2c(=O)n1Cc1ccccc1C#N.[C-]#[N+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1Cc1ccccc1C#N.

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

The InChIKey is FZZBWAQROFQXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3.C27H28N8O3.C22H20N8O.C20H21N7O3.C20H20N6O4.3C2HF3O2.ClH/c1-3-4-15-35-23-25(32-27(35)34-16-13-31-14-17-34)33-28(39-22-12-8-6-10-20(22)24(29)37)36(26(23)38)18-19-9-5-7-11-21(19)30-2;1-6-7-12-34-21-22(31-25(34)32-13-15-33(16-14-32)26(37)38-27(2,3)4)30-24(29-5)35(23(21)36)18-20-11-9-8-10-19(20)17-28;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)15-17-8-6-5-7-16(17)14-23;1-2-3-10-27-15-17(24-20(27)26-11-8-22-9-12-26)23-19(25-18(15)29)30-14-7-5-4-6-13(14)16(21)28;1-2-3-10-26-15-16(23-20(26)25-11-8-21-9-12-25)22-19(24-17(15)27)30-14-6-4-13(5-7-14)18(28)29;3*3-2(4,5)1(6)7;/h5-12,31H,13-18H2,1H3,(H2,29,37);8-11H,12-16,18H2,1-4H3;5-8,25H,9-13,15H2,1H3;4-7,22H,8-12H2,1H3,(H2,21,28)(H,23,25,29);4-7,21H,8-12H2,1H3,(H,28,29)(H,22,24,27);3*(H,6,7);1H.

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

tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride has a molecular weight of 2641.98 g/mol, XLogP of 10.97, 25 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride is sourced from PubChem (CID 158073717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).