N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide

C20H22BrFN6O2 — CID 69100568

IUPACN-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N
InChIInChI=1S/C20H22BrFN6O2/c1-28(2)10-19(29)24-5-6-30-18-9-17-13(8-15(18)23)20(26-11-25-17)27-16-4-3-12(21)7-14(16)22/h3-4,7-9,11H,5-6,10,23H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyWTRVBNHLQHBLMU-UHFFFAOYSA-N
MW477.34 g/mol
LogP2.91
Rot. Bonds8

About N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide

N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide (PubChem CID 69100568) has the molecular formula C20H22BrFN6O2 and a molecular weight of 477.34 g/mol. Its IUPAC name is N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
PubChem CID69100568
Molecular FormulaC20H22BrFN6O2
Molecular Weight477.34 g/mol
Exact Mass476.10
IUPAC NameN-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N
InChIInChI=1S/C20H22BrFN6O2/c1-28(2)10-19(29)24-5-6-30-18-9-17-13(8-15(18)23)20(26-11-25-17)27-16-4-3-12(21)7-14(16)22/h3-4,7-9,11H,5-6,10,23H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyWTRVBNHLQHBLMU-UHFFFAOYSA-N
XLogP2.91
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
CID 69100810
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide
CID 69100418
N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69101343
tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
CID 91087566
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
CID 16678955
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
CID 140533249
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide (CID 69100568) is N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N.
What is the InChIKey of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide?
The InChIKey is WTRVBNHLQHBLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN6O2/c1-28(2)10-19(29)24-5-6-30-18-9-17-13(8-15(18)23)20(26-11-25-17)27-16-4-3-12(21)7-14(16)22/h3-4,7-9,11H,5-6,10,23H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide?
N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide has a molecular weight of 477.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 69100568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).