8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid

C18H23F3N6O4 — CID 23070687

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCC(N)C2)nc2nc(OC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-4-5-9-22-12-13(19-16(24-3)20(2)14(12)23)18-15(22)21-8-6-7-11(17)10-21;3-2(4,5)1(6)7/h11H,6-10,17H2,1-3H3;(H,6,7)
InChIKeyCEBBCAJLVRBFKQ-UHFFFAOYSA-N
MW444.41 g/mol
LogP0.72
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070687) has the molecular formula C18H23F3N6O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070687
Molecular FormulaC18H23F3N6O4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCC(N)C2)nc2nc(OC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-4-5-9-22-12-13(19-16(24-3)20(2)14(12)23)18-15(22)21-8-6-7-11(17)10-21;3-2(4,5)1(6)7/h11H,6-10,17H2,1-3H3;(H,6,7)
InChIKeyCEBBCAJLVRBFKQ-UHFFFAOYSA-N
XLogP0.72
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 50.72
H-Bond Donors ≤ 52
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 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070687) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCCC(N)C2)nc2nc(OC)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is CEBBCAJLVRBFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.C2HF3O2/c1-4-5-9-22-12-13(19-16(24-3)20(2)14(12)23)18-15(22)21-8-6-7-11(17)10-21;3-2(4,5)1(6)7/h11H,6-10,17H2,1-3H3;(H,6,7).
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).