2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile

C20H19N5O — CID 133324873

IUPAC2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
SMILESN#Cc1cc(Nc2ncnc3ccccc23)ccc1N1CCC(O)CC1
InChIInChI=1S/C20H19N5O/c21-12-14-11-15(5-6-19(14)25-9-7-16(26)8-10-25)24-20-17-3-1-2-4-18(17)22-13-23-20/h1-6,11,13,16,26H,7-10H2,(H,22,23,24)
InChIKeyQAEPJVHZGMBSFR-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile (PubChem CID 133324873) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
PubChem CID133324873
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
SMILESN#Cc1cc(Nc2ncnc3ccccc23)ccc1N1CCC(O)CC1
InChIInChI=1S/C20H19N5O/c21-12-14-11-15(5-6-19(14)25-9-7-16(26)8-10-25)24-20-17-3-1-2-4-18(17)22-13-23-20/h1-6,11,13,16,26H,7-10H2,(H,22,23,24)
InChIKeyQAEPJVHZGMBSFR-UHFFFAOYSA-N
XLogP3.21
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)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-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile (CID 133324873) is 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile is N#Cc1cc(Nc2ncnc3ccccc23)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile?
The InChIKey is QAEPJVHZGMBSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c21-12-14-11-15(5-6-19(14)25-9-7-16(26)8-10-25)24-20-17-3-1-2-4-18(17)22-13-23-20/h1-6,11,13,16,26H,7-10H2,(H,22,23,24).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile is sourced from PubChem (CID 133324873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).