7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C17H22F3N7O3 — CID 23070681

IUPAC7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N7O.C2HF3O2/c1-4-5-8-22-11-12(18-14(16-2)20(3)13(11)23)19-15(22)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h17H,6-10H2,1-3H3,(H,16,18);(H,6,7)
InChIKeyBROHIZZZQDUMEN-UHFFFAOYSA-N
MW429.40 g/mol
LogP0.24
Rot. Bonds3

About 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070681) has the molecular formula C17H22F3N7O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070681
Molecular FormulaC17H22F3N7O3
Molecular Weight429.40 g/mol
Exact Mass429.17
IUPAC Name7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N7O.C2HF3O2/c1-4-5-8-22-11-12(18-14(16-2)20(3)13(11)23)19-15(22)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h17H,6-10H2,1-3H3,(H,16,18);(H,6,7)
InChIKeyBROHIZZZQDUMEN-UHFFFAOYSA-N
XLogP0.24
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070681) is 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(NC)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is BROHIZZZQDUMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O.C2HF3O2/c1-4-5-8-22-11-12(18-14(16-2)20(3)13(11)23)19-15(22)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h17H,6-10H2,1-3H3,(H,16,18);(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).