N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

C22H24ClFN4O — CID 21223908

IUPACN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(OCCCN4CCCCC4)cc23)cc1Cl
InChIInChI=1S/C22H24ClFN4O/c23-19-13-16(5-7-20(19)24)27-22-18-14-17(6-8-21(18)25-15-26-22)29-12-4-11-28-9-2-1-3-10-28/h5-8,13-15H,1-4,9-12H2,(H,25,26,27)
InChIKeyGWLKJADMFIEUEQ-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.42
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 21223908) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID21223908
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(OCCCN4CCCCC4)cc23)cc1Cl
InChIInChI=1S/C22H24ClFN4O/c23-19-13-16(5-7-20(19)24)27-22-18-14-17(6-8-21(18)25-15-26-22)29-12-4-11-28-9-2-1-3-10-28/h5-8,13-15H,1-4,9-12H2,(H,25,26,27)
InChIKeyGWLKJADMFIEUEQ-UHFFFAOYSA-N
XLogP5.42
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 21223908) is N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is Fc1ccc(Nc2ncnc3ccc(OCCCN4CCCCC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is GWLKJADMFIEUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c23-19-13-16(5-7-20(19)24)27-22-18-14-17(6-8-21(18)25-15-26-22)29-12-4-11-28-9-2-1-3-10-28/h5-8,13-15H,1-4,9-12H2,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 414.91 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 21223908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).