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

C21H22ClFN4O — CID 21223905

IUPACN-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(OCCCN4CCCC4)cc23)cc1Cl
InChIInChI=1S/C21H22ClFN4O/c22-18-12-15(4-6-19(18)23)26-21-17-13-16(5-7-20(17)24-14-25-21)28-11-3-10-27-8-1-2-9-27/h4-7,12-14H,1-3,8-11H2,(H,24,25,26)
InChIKeyINUGPJHUQILTNU-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.03
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 21223905) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID21223905
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(OCCCN4CCCC4)cc23)cc1Cl
InChIInChI=1S/C21H22ClFN4O/c22-18-12-15(4-6-19(18)23)26-21-17-13-16(5-7-20(17)24-14-25-21)28-11-3-10-27-8-1-2-9-27/h4-7,12-14H,1-3,8-11H2,(H,24,25,26)
InChIKeyINUGPJHUQILTNU-UHFFFAOYSA-N
XLogP5.03
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine 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 N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 21223905) is N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is Fc1ccc(Nc2ncnc3ccc(OCCCN4CCCC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is INUGPJHUQILTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c22-18-12-15(4-6-19(18)23)26-21-17-13-16(5-7-20(17)24-14-25-21)28-11-3-10-27-8-1-2-9-27/h4-7,12-14H,1-3,8-11H2,(H,24,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 400.89 g/mol, XLogP of 5.03, 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-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 21223905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).