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

C24H32F3N7O5 — CID 23070580

IUPACethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(N3CCCCC3C(=O)OCC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N7O3.C2HF3O2/c1-4-6-12-29-17-18(25-22(29)27-14-10-23-11-15-27)24-21(26(3)19(17)30)28-13-8-7-9-16(28)20(31)32-5-2;3-2(4,5)1(6)7/h16,23H,5,7-15H2,1-3H3;(H,6,7)
InChIKeyKLKBGBUGEMZMGL-UHFFFAOYSA-N
MW555.56 g/mol
LogP1.12
Rot. Bonds5

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

ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 23070580) has the molecular formula C24H32F3N7O5 and a molecular weight of 555.56 g/mol. Its IUPAC name is ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID23070580
Molecular FormulaC24H32F3N7O5
Molecular Weight555.56 g/mol
Exact Mass555.24
IUPAC Nameethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(N3CCCCC3C(=O)OCC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N7O3.C2HF3O2/c1-4-6-12-29-17-18(25-22(29)27-14-10-23-11-15-27)24-21(26(3)19(17)30)28-13-8-7-9-16(28)20(31)32-5-2;3-2(4,5)1(6)7/h16,23H,5,7-15H2,1-3H3;(H,6,7)
InChIKeyKLKBGBUGEMZMGL-UHFFFAOYSA-N
XLogP1.12
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 23070580) is ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(N3CCCCC3C(=O)OCC)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KLKBGBUGEMZMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3.C2HF3O2/c1-4-6-12-29-17-18(25-22(29)27-14-10-23-11-15-27)24-21(26(3)19(17)30)28-13-8-7-9-16(28)20(31)32-5-2;3-2(4,5)1(6)7/h16,23H,5,7-15H2,1-3H3;(H,6,7).
What are the key properties of ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 555.56 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).