2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile

C21H26N6O — CID 23069612

IUPAC2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)ncc(N2CCCC2)c1=O
InChIInChI=1S/C21H26N6O/c22-12-16-6-1-2-7-17(16)14-27-20(28)19(25-9-3-4-10-25)13-24-21(27)26-11-5-8-18(23)15-26/h1-2,6-7,13,18H,3-5,8-11,14-15,23H2
InChIKeyGDMICCUHBLFSFE-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.69
Rot. Bonds4

About 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile

2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile (PubChem CID 23069612) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
PubChem CID23069612
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)ncc(N2CCCC2)c1=O
InChIInChI=1S/C21H26N6O/c22-12-16-6-1-2-7-17(16)14-27-20(28)19(25-9-3-4-10-25)13-24-21(27)26-11-5-8-18(23)15-26/h1-2,6-7,13,18H,3-5,8-11,14-15,23H2
InChIKeyGDMICCUHBLFSFE-UHFFFAOYSA-N
XLogP1.69
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716
2-[[2-(3-aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625702
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 69286867
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-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
CID 57386863
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile (CID 23069612) is 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCCC(N)C2)ncc(N2CCCC2)c1=O.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is GDMICCUHBLFSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c22-12-16-6-1-2-7-17(16)14-27-20(28)19(25-9-3-4-10-25)13-24-21(27)26-11-5-8-18(23)15-26/h1-2,6-7,13,18H,3-5,8-11,14-15,23H2.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 378.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 23069612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).