2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)

C75H82F9N21O15S — CID 162252664

About 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 162252664) has the molecular formula C75H82F9N21O15S and a molecular weight of 1720.66 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 162252664
• Molecular Formula: C75H82F9N21O15S
• Molecular Weight: 1720.66 g/mol
• Exact Mass: 1719.59
• IUPAC Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3NC(C)=O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N7O3S.C23H27N7O3.C22H25N7O3.3C2HF3O2/c1-3-4-11-31-19-20(26-23(31)29-12-9-25-10-13-29)27-24(28(2)22(19)33)34-18-8-6-5-7-17(18)21(32)30-14-15-35-16-30;1-5-6-13-30-18-19(25-22(30)29-14-11-24-12-15-29)26-23(28(4)21(18)32)33-17-10-8-7-9-16(17)20(31)27(2)3;1-4-5-12-29-18-19(25-21(29)28-13-10-23-11-14-28)26-22(27(3)20(18)31)32-17-9-7-6-8-16(17)24-15(2)30;3*3-2(4,5)1(6)7/h5-8,25H,9-16H2,1-2H3;7-10,24H,11-15H2,1-4H3;6-9,23H,10-14H2,1-3H3,(H,24,30);3*(H,6,7)
• InChIKey: DHGQZPPJXZZAMA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 413.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid) (CID 162252664) is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3NC(C)=O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is DHGQZPPJXZZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S.C23H27N7O3.C22H25N7O3.3C2HF3O2/c1-3-4-11-31-19-20(26-23(31)29-12-9-25-10-13-29)27-24(28(2)22(19)33)34-18-8-6-5-7-17(18)21(32)30-14-15-35-16-30;1-5-6-13-30-18-19(25-22(30)29-14-11-24-12-15-29)26-23(28(4)21(18)32)33-17-10-8-7-9-16(17)20(31)27(2)3;1-4-5-12-29-18-19(25-21(29)28-13-10-23-11-14-28)26-22(27(3)20(18)31)32-17-9-7-6-8-16(17)24-15(2)30;3*3-2(4,5)1(6)7/h5-8,25H,9-16H2,1-2H3;7-10,24H,11-15H2,1-4H3;6-9,23H,10-14H2,1-3H3,(H,24,30);3*(H,6,7).

What are the key properties of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid)?

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1720.66 g/mol, XLogP of 5.77, 15 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162252664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).