(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C43H53F6N13O10 — CID 90771810

About (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90771810) has the molecular formula C43H53F6N13O10 and a molecular weight of 1025.97 g/mol. Its IUPAC name is (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 90771810
• Molecular Formula: C43H53F6N13O10
• Molecular Weight: 1025.97 g/mol
• Exact Mass: 1025.39
• IUPAC Name: (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N6O3.C19H25N7O3.2C2HF3O2/c1-3-4-12-26-15-16(22-20(26)24-10-6-5-7-11-24)21-19(23(2)17(15)27)25-13-8-9-14(25)18(28)29;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;2*3-2(4,5)1(6)7/h14H,5-13H2,1-2H3,(H,28,29);13,20H,5-12H2,1-2H3,(H,28,29);2*(H,6,7)/t14-;13-;;/m11../s1
• InChIKey: QSAYWZDSPIEQBA-KNYWVBOUSA-N
• XLogP: 2.08
• TPSA: 279.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.97
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 90771810) is (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QSAYWZDSPIEQBA-KNYWVBOUSA-N. The full InChI is InChI=1S/C20H26N6O3.C19H25N7O3.2C2HF3O2/c1-3-4-12-26-15-16(22-20(26)24-10-6-5-7-11-24)21-19(23(2)17(15)27)25-13-8-9-14(25)18(28)29;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;2*3-2(4,5)1(6)7/h14H,5-13H2,1-2H3,(H,28,29);13,20H,5-12H2,1-2H3,(H,28,29);2*(H,6,7)/t14-;13-;;/m11../s1.

What are the key properties of (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1025.97 g/mol, XLogP of 2.08, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90771810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).