2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile

C23H24FN7O2 — CID 11396739

IUPAC2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(F)cc1C#N)c(=O)n2C
InChIInChI=1S/C23H24FN7O2/c1-3-4-10-30-19-20(27-22(30)29-9-5-6-18(26)14-29)28(2)23(33)31(21(19)32)13-15-7-8-17(24)11-16(15)12-25/h7-8,11,18H,5-6,9-10,13-14,26H2,1-2H3
InChIKeyOBBVJJRUJLQAAN-UHFFFAOYSA-N
MW449.49 g/mol
LogP0.91
Rot. Bonds4

About 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile

2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile (PubChem CID 11396739) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
PubChem CID11396739
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(F)cc1C#N)c(=O)n2C
InChIInChI=1S/C23H24FN7O2/c1-3-4-10-30-19-20(27-22(30)29-9-5-6-18(26)14-29)28(2)23(33)31(21(19)32)13-15-7-8-17(24)11-16(15)12-25/h7-8,11,18H,5-6,9-10,13-14,26H2,1-2H3
InChIKeyOBBVJJRUJLQAAN-UHFFFAOYSA-N
XLogP0.91
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
7-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-8-carbonitrile
CID 68859302
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 159563957
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 134594505

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile (CID 11396739) is 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(F)cc1C#N)c(=O)n2C.
What is the InChIKey of 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile?
The InChIKey is OBBVJJRUJLQAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-3-4-10-30-19-20(27-22(30)29-9-5-6-18(26)14-29)28(2)23(33)31(21(19)32)13-15-7-8-17(24)11-16(15)12-25/h7-8,11,18H,5-6,9-10,13-14,26H2,1-2H3.
What are the key properties of 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile?
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile has a molecular weight of 449.49 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 11396739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).