2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile

C20H21N5O — CID 11256520

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile
SMILESCC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C20H21N5O/c1-2-6-16-12-23-20(24-10-5-9-18(22)14-24)25(19(16)26)13-17-8-4-3-7-15(17)11-21/h3-4,7-8,12,18H,5,9-10,13-14,22H2,1H3/t18-/m1/s1
InChIKeyHQVAEYCTAKXCNB-GOSISDBHSA-N
MW347.42 g/mol
LogP1.46
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11256520) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile
PubChem CID11256520
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile
SMILESCC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C20H21N5O/c1-2-6-16-12-23-20(24-10-5-9-18(22)14-24)25(19(16)26)13-17-8-4-3-7-15(17)11-21/h3-4,7-8,12,18H,5,9-10,13-14,22H2,1H3/t18-/m1/s1
InChIKeyHQVAEYCTAKXCNB-GOSISDBHSA-N
XLogP1.46
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile (CID 11256520) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile is CC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is HQVAEYCTAKXCNB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N5O/c1-2-6-16-12-23-20(24-10-5-9-18(22)14-24)25(19(16)26)13-17-8-4-3-7-15(17)11-21/h3-4,7-8,12,18H,5,9-10,13-14,22H2,1H3/t18-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-prop-1-ynylpyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11256520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).