2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride

C23H24ClFN4O2 — CID 169006597

IUPAC2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride
SMILESCN1CCC(CNc2ncnc3c(OCC(=O)Cl)cc(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C23H24ClFN4O2/c1-29-8-6-15(7-9-29)12-26-23-19-10-17(16-2-4-18(25)5-3-16)11-20(31-13-21(24)30)22(19)27-14-28-23/h2-5,10-11,14-15H,6-9,12-13H2,1H3,(H,26,27,28)
InChIKeyXIRAVBDJEQPQBK-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.33
Rot. Bonds7

About 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride

2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride (PubChem CID 169006597) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride
PubChem CID169006597
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride
SMILESCN1CCC(CNc2ncnc3c(OCC(=O)Cl)cc(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C23H24ClFN4O2/c1-29-8-6-15(7-9-29)12-26-23-19-10-17(16-2-4-18(25)5-3-16)11-20(31-13-21(24)30)22(19)27-14-28-23/h2-5,10-11,14-15H,6-9,12-13H2,1H3,(H,26,27,28)
InChIKeyXIRAVBDJEQPQBK-UHFFFAOYSA-N
XLogP4.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[4-[(8-methoxy-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583380
8-(3-Dimethylamino-propoxy)-N*2*-(4-fluoro-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-quinazoline-2,4-diamine
CID 10072913
[2-(4-Fluoro-2-methyl-phenylamino)-4-(methyl-phenyl-amino)-quinazolin-8-yloxy]-acetic acid ethyl ester
CID 10253704
2-(2-Methyl-4-fluorophenylamino)-4-(N-methylphenylamino)-8-(3-morpholinopropoxy)quinazoline
CID 11755761
5-{[8-(2-Methoxyethoxy)quinolin-6-yl]methyl}pyrimidine-2,4-diamine
CID 23323073
6-(5-Fluoro-6-methoxy-3-pyridinyl)-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine
CID 145955956
N-hydroxy-2-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyacetamide
CID 155535013
6-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 3232591
N-(2-methoxyethyl)-6-(3-methoxyphenyl)quinazolin-4-amine
CID 3232599
4-[6-(3-Methoxyphenyl)quinazolin-4-yl]morpholine
CID 3235058
N-[2-(4-tert-butylphenyl)ethyl]-8-propan-2-yloxyquinazolin-4-amine
CID 45270518
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine
CID 46873819

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
The IUPAC name of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride (CID 169006597) is 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
The canonical SMILES for 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride is CN1CCC(CNc2ncnc3c(OCC(=O)Cl)cc(-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
The InChIKey is XIRAVBDJEQPQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-29-8-6-15(7-9-29)12-26-23-19-10-17(16-2-4-18(25)5-3-16)11-20(31-13-21(24)30)22(19)27-14-28-23/h2-5,10-11,14-15H,6-9,12-13H2,1H3,(H,26,27,28).
What are the key properties of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride has a molecular weight of 442.92 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride is sourced from PubChem (CID 169006597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).