4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid

C21H21BrFN5O3 — CID 69101080

IUPAC4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESNc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H21BrFN5O3/c22-13-1-2-17(15(23)7-13)27-20-14-8-16(24)19(9-18(14)25-11-26-20)31-10-12-3-5-28(6-4-12)21(29)30/h1-2,7-9,11-12H,3-6,10,24H2,(H,29,30)(H,25,26,27)
InChIKeyHBOQYKKIPJUFQL-UHFFFAOYSA-N
MW490.33 g/mol
LogP4.63
Rot. Bonds5

About 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid

4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 69101080) has the molecular formula C21H21BrFN5O3 and a molecular weight of 490.33 g/mol. Its IUPAC name is 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID69101080
Molecular FormulaC21H21BrFN5O3
Molecular Weight490.33 g/mol
Exact Mass489.08
IUPAC Name4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESNc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H21BrFN5O3/c22-13-1-2-17(15(23)7-13)27-20-14-8-16(24)19(9-18(14)25-11-26-20)31-10-12-3-5-28(6-4-12)21(29)30/h1-2,7-9,11-12H,3-6,10,24H2,(H,29,30)(H,25,26,27)
InChIKeyHBOQYKKIPJUFQL-UHFFFAOYSA-N
XLogP4.63
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 158046171
N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
CID 69100568
4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
CID 140533249
tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate
CID 90888831
[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
CID 69100810
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409
1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 69307447
N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine
CID 58264300

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid (CID 69101080) is 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid is Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is HBOQYKKIPJUFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O3/c22-13-1-2-17(15(23)7-13)27-20-14-8-16(24)19(9-18(14)25-11-26-20)31-10-12-3-5-28(6-4-12)21(29)30/h1-2,7-9,11-12H,3-6,10,24H2,(H,29,30)(H,25,26,27).
What are the key properties of 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 490.33 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69101080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).