3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine

C24H22ClFN4O — CID 90095118

IUPAC3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C24H22ClFN4O/c1-30(2)11-4-12-31-24-19-13-16(7-9-22(19)28-15-29-24)18-5-3-10-27-23(18)17-6-8-21(26)20(25)14-17/h3,5-10,13-15H,4,11-12H2,1-2H3
InChIKeyOOZDIRQYDKZIRN-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.48
Rot. Bonds7

About 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine

3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 90095118) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID90095118
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C24H22ClFN4O/c1-30(2)11-4-12-31-24-19-13-16(7-9-22(19)28-15-29-24)18-5-3-10-27-23(18)17-6-8-21(26)20(25)14-17/h3,5-10,13-15H,4,11-12H2,1-2H3
InChIKeyOOZDIRQYDKZIRN-UHFFFAOYSA-N
XLogP5.48
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.48
H-Bond Donors ≤ 50
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 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine (CID 90095118) is 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12.
What is the InChIKey of 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is OOZDIRQYDKZIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-30(2)11-4-12-31-24-19-13-16(7-9-22(19)28-15-29-24)18-5-3-10-27-23(18)17-6-8-21(26)20(25)14-17/h3,5-10,13-15H,4,11-12H2,1-2H3.
What are the key properties of 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?
3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 436.92 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 90095118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).