6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

C23H24ClFN4O — CID 121453071

IUPAC6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
SMILESFc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H24ClFN4O/c24-18-5-8-21-20(16-18)23(26-10-1-11-29-12-14-30-15-13-29)28-22(27-21)9-4-17-2-6-19(25)7-3-17/h2-9,16H,1,10-15H2,(H,26,27,28)/b9-4+
InChIKeyWZTDITRHJMWPKP-RUDMXATFSA-N
MW426.92 g/mol
LogP4.73
Rot. Bonds7

About 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine (PubChem CID 121453071) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
PubChem CID121453071
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
SMILESFc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H24ClFN4O/c24-18-5-8-21-20(16-18)23(26-10-1-11-29-12-14-30-15-13-29)28-22(27-21)9-4-17-2-6-19(25)7-3-17/h2-9,16H,1,10-15H2,(H,26,27,28)/b9-4+
InChIKeyWZTDITRHJMWPKP-RUDMXATFSA-N
XLogP4.73
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.73
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 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The IUPAC name of 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine (CID 121453071) is 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine is Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The InChIKey is WZTDITRHJMWPKP-RUDMXATFSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c24-18-5-8-21-20(16-18)23(26-10-1-11-29-12-14-30-15-13-29)28-22(27-21)9-4-17-2-6-19(25)7-3-17/h2-9,16H,1,10-15H2,(H,26,27,28)/b9-4+.
What are the key properties of 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine has a molecular weight of 426.92 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine is sourced from PubChem (CID 121453071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).