4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C24H26FN5O — CID 118483214

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#CC2CCCC2)c1=O
InChIInChI=1S/C24H26FN5O/c1-29-23(31)20(9-6-16-4-2-3-5-16)22(17-7-8-18(15-26)21(25)14-17)28-24(29)30-12-10-19(27)11-13-30/h7-8,14,16,19H,2-5,10-13,27H2,1H3
InChIKeyYEGZQTXNDWCFJR-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.93
Rot. Bonds2

About 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483214) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483214
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#CC2CCCC2)c1=O
InChIInChI=1S/C24H26FN5O/c1-29-23(31)20(9-6-16-4-2-3-5-16)22(17-7-8-18(15-26)21(25)14-17)28-24(29)30-12-10-19(27)11-13-30/h7-8,14,16,19H,2-5,10-13,27H2,1H3
InChIKeyYEGZQTXNDWCFJR-UHFFFAOYSA-N
XLogP2.93
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-6-(4-isopropylphenyl)-2-piperidin-1-ylpyrimidine-5-carbonitrile
CID 135412483
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
US10023543, Example 1
CID 92044509
US9573930, Example 102
CID 118483104
US10023543, Example 41
CID 118483111
US9573930, Example 101
CID 118483124
US10023543, Example 17
CID 118483141
US9573930, Example 103
CID 118483142
US10023543, Example 121
CID 118483170
US9573930, Example 104
CID 118483184
US10023543, Example 13
CID 118483190
US10023543, Example 108
CID 118483194

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483214) is 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#CC2CCCC2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is YEGZQTXNDWCFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-29-23(31)20(9-6-16-4-2-3-5-16)22(17-7-8-18(15-26)21(25)14-17)28-24(29)30-12-10-19(27)11-13-30/h7-8,14,16,19H,2-5,10-13,27H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 419.50 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(2-cyclopentylethynyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).