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

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

(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 90915580) has the molecular formula C22H27F3N6O5 and a molecular weight of 512.49 g/mol. Its IUPAC name is (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID	90915580
Molecular Formula	C22H27F3N6O5
Molecular Weight	512.49 g/mol
Exact Mass	512.20
IUPAC Name	(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILES	CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@H]3C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChI	InChI=1S/C20H26N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h14H,5-13H2,1-2H3,(H,28,29);(H,6,7)/t14-;/m0./s1
InChIKey	ONUSEKHQQFRMMN-UQKRIMTDSA-N
XLogP	1.83
TPSA	133.79 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 90915580) is (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is ONUSEKHQQFRMMN-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H26N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h14H,5-13H2,1-2H3,(H,28,29);(H,6,7)/t14-;/m0./s1.

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

(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 512.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90915580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).