3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile

C20H19N5 — CID 3234017

IUPAC3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIInChI=1S/C20H19N5/c21-12-14-2-1-3-15(10-14)16-4-5-19-18(11-16)20(24-13-23-19)25-17-6-8-22-9-7-17/h1-5,10-11,13,17,22H,6-9H2,(H,23,24,25)
InChIKeyOTOZEMOGHCKFTI-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.33
Rot. Bonds3

About 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile

3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile (PubChem CID 3234017) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile
PubChem CID3234017
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIInChI=1S/C20H19N5/c21-12-14-2-1-3-15(10-14)16-4-5-19-18(11-16)20(24-13-23-19)25-17-6-8-22-9-7-17/h1-5,10-11,13,17,22H,6-9H2,(H,23,24,25)
InChIKeyOTOZEMOGHCKFTI-UHFFFAOYSA-N
XLogP3.33
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile?
The IUPAC name of 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile (CID 3234017) is 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1.
What is the InChIKey of 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile?
The InChIKey is OTOZEMOGHCKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c21-12-14-2-1-3-15(10-14)16-4-5-19-18(11-16)20(24-13-23-19)25-17-6-8-22-9-7-17/h1-5,10-11,13,17,22H,6-9H2,(H,23,24,25).
What are the key properties of 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile?
3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(piperidin-4-ylamino)quinazolin-6-yl]benzonitrile is sourced from PubChem (CID 3234017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).