2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide

C21H19BrClFN4O2 — CID 141076235

IUPAC2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
SMILESO=C(Br)CN1CCC(Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C21H19BrClFN4O2/c22-20(29)11-28-7-5-14(6-8-28)30-15-2-4-19-16(10-15)21(26-12-25-19)27-13-1-3-18(24)17(23)9-13/h1-4,9-10,12,14H,5-8,11H2,(H,25,26,27)
InChIKeyFYBRCIYKSCHJLW-UHFFFAOYSA-N
MW493.76 g/mol
LogP4.93
Rot. Bonds6

About 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide

2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide (PubChem CID 141076235) has the molecular formula C21H19BrClFN4O2 and a molecular weight of 493.76 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
PubChem CID141076235
Molecular FormulaC21H19BrClFN4O2
Molecular Weight493.76 g/mol
Exact Mass492.04
IUPAC Name2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
SMILESO=C(Br)CN1CCC(Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C21H19BrClFN4O2/c22-20(29)11-28-7-5-14(6-8-28)30-15-2-4-19-16(10-15)21(26-12-25-19)27-13-1-3-18(24)17(23)9-13/h1-4,9-10,12,14H,5-8,11H2,(H,25,26,27)
InChIKeyFYBRCIYKSCHJLW-UHFFFAOYSA-N
XLogP4.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.76
LogP ≤ 54.93
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

ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 24945114
ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
CID 66755682
N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide
CID 67362826
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide
CID 69328781
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine
CID 142811059
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
CID 142637898
4-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]morpholin-3-one
CID 20819686

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide?
The IUPAC name of 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide (CID 141076235) is 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide.
What is the SMILES notation for 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide?
The canonical SMILES for 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide is O=C(Br)CN1CCC(Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1.
What is the InChIKey of 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide?
The InChIKey is FYBRCIYKSCHJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClFN4O2/c22-20(29)11-28-7-5-14(6-8-28)30-15-2-4-19-16(10-15)21(26-12-25-19)27-13-1-3-18(24)17(23)9-13/h1-4,9-10,12,14H,5-8,11H2,(H,25,26,27).
What are the key properties of 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide?
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide has a molecular weight of 493.76 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide is sourced from PubChem (CID 141076235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).