2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid

C18H22F3N7O5 — CID 10367578

IUPAC2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7O3.C2HF3O2/c1-3-4-7-23-12-13(20-16(23)22-8-5-17-6-9-22)19-15(18-10-11(24)25)21(2)14(12)26;3-2(4,5)1(6)7/h17H,5-10H2,1-2H3,(H,18,19)(H,24,25);(H,6,7)
InChIKeyIHXHLLBDLKUPTC-UHFFFAOYSA-N
MW473.41 g/mol
LogP-0.31
Rot. Bonds5

About 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 10367578) has the molecular formula C18H22F3N7O5 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID10367578
Molecular FormulaC18H22F3N7O5
Molecular Weight473.41 g/mol
Exact Mass473.16
IUPAC Name2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7O3.C2HF3O2/c1-3-4-7-23-12-13(20-16(23)22-8-5-17-6-9-22)19-15(18-10-11(24)25)21(2)14(12)26;3-2(4,5)1(6)7/h17H,5-10H2,1-2H3,(H,18,19)(H,24,25);(H,6,7)
InChIKeyIHXHLLBDLKUPTC-UHFFFAOYSA-N
XLogP-0.31
TPSA154.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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]acetic acid;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]acetic acid;2,2,2-trifluoroacetic acid (CID 10367578) is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;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]acetic acid;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]acetic acid;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)O)n(C)c(=O)c21.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]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IHXHLLBDLKUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3.C2HF3O2/c1-3-4-7-23-12-13(20-16(23)22-8-5-17-6-9-22)19-15(18-10-11(24)25)21(2)14(12)26;3-2(4,5)1(6)7/h17H,5-10H2,1-2H3,(H,18,19)(H,24,25);(H,6,7).
What are the key properties of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 473.41 g/mol, XLogP of -0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10367578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).