1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one

C23H34FN5O2Si — CID 166058210

IUPAC1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3c(ncn3COCC[Si](C)(C)C)NC2=O)CC1
InChIInChI=1S/C23H34FN5O2Si/c1-17-6-5-7-19(24)21(17)27-10-8-18(9-11-27)29-14-20-22(26-23(29)30)25-15-28(20)16-31-12-13-32(2,3)4/h5-7,15,18H,8-14,16H2,1-4H3,(H,26,30)
InChIKeyXQZVCSMMXDFMOS-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.66
Rot. Bonds7

About 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one

1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one (PubChem CID 166058210) has the molecular formula C23H34FN5O2Si and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one.

Molecular Properties

Compound Name1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one
PubChem CID166058210
Molecular FormulaC23H34FN5O2Si
Molecular Weight459.64 g/mol
Exact Mass459.25
IUPAC Name1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3c(ncn3COCC[Si](C)(C)C)NC2=O)CC1
InChIInChI=1S/C23H34FN5O2Si/c1-17-6-5-7-19(24)21(17)27-10-8-18(9-11-27)29-14-20-22(26-23(29)30)25-15-28(20)16-31-12-13-32(2,3)4/h5-7,15,18H,8-14,16H2,1-4H3,(H,26,30)
InChIKeyXQZVCSMMXDFMOS-UHFFFAOYSA-N
XLogP4.66
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one?
The IUPAC name of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one (CID 166058210) is 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one.
What is the SMILES notation for 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one?
The canonical SMILES for 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one is Cc1cccc(F)c1N1CCC(N2Cc3c(ncn3COCC[Si](C)(C)C)NC2=O)CC1.
What is the InChIKey of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one?
The InChIKey is XQZVCSMMXDFMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O2Si/c1-17-6-5-7-19(24)21(17)27-10-8-18(9-11-27)29-14-20-22(26-23(29)30)25-15-28(20)16-31-12-13-32(2,3)4/h5-7,15,18H,8-14,16H2,1-4H3,(H,26,30).
What are the key properties of 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one?
1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one has a molecular weight of 459.64 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one is sourced from PubChem (CID 166058210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).