2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

C16H20F3N7O3 — CID 68822369

IUPAC2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(N)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N7O.C2HF3O2/c1-3-4-7-21-10-11(19(2)14(21)22)17-13(15)18-12(10)20-8-5-16-6-9-20;3-2(4,5)1(6)7/h16H,5-9H2,1-2H3,(H2,15,17,18);(H,6,7)
InChIKeyLKWBMDVZFSQCST-UHFFFAOYSA-N
MW415.38 g/mol
LogP-0.22
Rot. Bonds2

About 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68822369) has the molecular formula C16H20F3N7O3 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68822369
Molecular FormulaC16H20F3N7O3
Molecular Weight415.38 g/mol
Exact Mass415.16
IUPAC Name2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(N)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N7O.C2HF3O2/c1-3-4-7-21-10-11(19(2)14(21)22)17-13(15)18-12(10)20-8-5-16-6-9-20;3-2(4,5)1(6)7/h16H,5-9H2,1-2H3,(H2,15,17,18);(H,6,7)
InChIKeyLKWBMDVZFSQCST-UHFFFAOYSA-N
XLogP-0.22
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 5-0.22
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 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68822369) is 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(C)c2nc(N)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is LKWBMDVZFSQCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O.C2HF3O2/c1-3-4-7-21-10-11(19(2)14(21)22)17-13(15)18-12(10)20-8-5-16-6-9-20;3-2(4,5)1(6)7/h16H,5-9H2,1-2H3,(H2,15,17,18);(H,6,7).
What are the key properties of 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 415.38 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68822369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).