2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile

C25H24FN5O — CID 69286867

IUPAC2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)ncc(/C=C/c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H24FN5O/c26-22-11-8-18(9-12-22)7-10-20-15-29-25(30-13-3-6-23(28)17-30)31(24(20)32)16-21-5-2-1-4-19(21)14-27/h1-2,4-5,7-12,15,23H,3,6,13,16-17,28H2/b10-7+
InChIKeySRLQWYXDJRNYIS-JXMROGBWSA-N
MW429.50 g/mol
LogP3.40
Rot. Bonds5

About 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 69286867) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID69286867
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)ncc(/C=C/c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H24FN5O/c26-22-11-8-18(9-12-22)7-10-20-15-29-25(30-13-3-6-23(28)17-30)31(24(20)32)16-21-5-2-1-4-19(21)14-27/h1-2,4-5,7-12,15,23H,3,6,13,16-17,28H2/b10-7+
InChIKeySRLQWYXDJRNYIS-JXMROGBWSA-N
XLogP3.40
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
2-[[2-(3-aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625702
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 58224049
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 57385071
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
CID 57386863

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 69286867) is 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCCC(N)C2)ncc(/C=C/c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is SRLQWYXDJRNYIS-JXMROGBWSA-N. The full InChI is InChI=1S/C25H24FN5O/c26-22-11-8-18(9-12-22)7-10-20-15-29-25(30-13-3-6-23(28)17-30)31(24(20)32)16-21-5-2-1-4-19(21)14-27/h1-2,4-5,7-12,15,23H,3,6,13,16-17,28H2/b10-7+.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 429.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 69286867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).