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

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

methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 11756657) has the molecular formula C22H28F3N7O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID	11756657
Molecular Formula	C22H28F3N7O5
Molecular Weight	527.50 g/mol
Exact Mass	527.21
IUPAC Name	methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILES	CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)OC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChI	InChI=1S/C20H27N7O3.C2HF3O2/c1-4-5-10-27-15-16(23-20(27)25-12-8-21-9-13-25)22-19(24(2)17(15)28)26-11-6-7-14(26)18(29)30-3;3-2(4,5)1(6)7/h14,21H,6-13H2,1-3H3;(H,6,7)/t14-;/m1./s1
InChIKey	WPLBECMJACOTEE-PFEQFJNWSA-N
XLogP	0.34
TPSA	134.82 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 11756657) is methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is WPLBECMJACOTEE-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H27N7O3.C2HF3O2/c1-4-5-10-27-15-16(23-20(27)25-12-8-21-9-13-25)22-19(24(2)17(15)28)26-11-6-7-14(26)18(29)30-3;3-2(4,5)1(6)7/h14,21H,6-13H2,1-3H3;(H,6,7)/t14-;/m1./s1.

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

methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 527.50 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11756657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).