2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile

C18H17FN6O — CID 118483170

IUPAC2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C18H17FN6O/c1-24-17(26)14(10-21)16(11-2-3-12(9-20)15(19)8-11)23-18(24)25-6-4-13(22)5-7-25/h2-3,8,13H,4-7,22H2,1H3
InChIKeyFVPWXEWCBKXACC-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.26
Rot. Bonds2

About 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile

2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 118483170) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
PubChem CID118483170
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C18H17FN6O/c1-24-17(26)14(10-21)16(11-2-3-12(9-20)15(19)8-11)23-18(24)25-6-4-13(22)5-7-25/h2-3,8,13H,4-7,22H2,1H3
InChIKeyFVPWXEWCBKXACC-UHFFFAOYSA-N
XLogP1.26
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

US11028066, Example 47
CID 118610149
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
2-[2-(3-(r)-Aminopiperidin-1-yl)-5-fluoro-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11151568
(R)-2-((2-(3-aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1 (6H)-yl)methyl)-4-fluorobenzonitrile
CID 11233253
2-((2-(3-(R)-Aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
CID 11256457
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11281817
2-[2-(3-(r)-Aminopiperidin-1-yl)-4,5-dimethyl-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11348315
2-[2-(3-(R)-Aminopiperidin-1-yl)-5-ethyl-6-oxo-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11359671
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-5-vinyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11461807
US10023543, Example 1
CID 92044509
US11028066, Example 48
CID 118610184

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile (CID 118483170) is 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#N)c1=O.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is FVPWXEWCBKXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c1-24-17(26)14(10-21)16(11-2-3-12(9-20)15(19)8-11)23-18(24)25-6-4-13(22)5-7-25/h2-3,8,13H,4-7,22H2,1H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 352.37 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 118483170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).