2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C84H102F12N28O19 — CID 158160674

About 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158160674) has the molecular formula C84H102F12N28O19 and a molecular weight of 2035.89 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158160674
• Molecular Formula: C84H102F12N28O19
• Molecular Weight: 2035.89 g/mol
• Exact Mass: 2034.77
• IUPAC Name: 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC(C(=O)O)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N7O3.C20H23N7O2.C19H25N7O3.C17H23N7O3.4C2HF3O2/c1-3-4-10-27-15-16(23-20(27)25-11-7-21-8-12-25)22-19(24(2)17(15)28)26-9-5-6-14(13-26)18(29)30;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;1-3-4-9-26-14-15(22-19(26)24-11-7-20-8-12-24)21-18(23(2)16(14)27)25-10-5-6-13(25)17(28)29;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;4*3-2(4,5)1(6)7/h14,21H,5-13H2,1-2H3,(H,29,30);5-8,21H,9-14H2,1-2H3;13,20H,5-12H2,1-2H3,(H,28,29);11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);4*(H,6,7)/t;;13-;;;;;/m..1...../s1
• InChIKey: GRWYUKPWUJCANP-XBSHZQAPSA-N
• XLogP: 2.00
• TPSA: 573.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.89
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

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)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 158160674) is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(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)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC(C(=O)O)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)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.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)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is GRWYUKPWUJCANP-XBSHZQAPSA-N. The full InChI is InChI=1S/C20H27N7O3.C20H23N7O2.C19H25N7O3.C17H23N7O3.4C2HF3O2/c1-3-4-10-27-15-16(23-20(27)25-11-7-21-8-12-25)22-19(24(2)17(15)28)26-9-5-6-14(13-26)18(29)30;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;1-3-4-9-26-14-15(22-19(26)24-11-7-20-8-12-24)21-18(23(2)16(14)27)25-10-5-6-13(25)17(28)29;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;4*3-2(4,5)1(6)7/h14,21H,5-13H2,1-2H3,(H,29,30);5-8,21H,9-14H2,1-2H3;13,20H,5-12H2,1-2H3,(H,28,29);11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);4*(H,6,7)/t;;13-;;;;;/m..1...../s1.

What are the key properties of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2035.89 g/mol, XLogP of 2.00, 18 rotatable bonds, 12 hydrogen bond donors, and 40 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)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).