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

C22H22BrFN4O4 — CID 68530871

IUPAC4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)O)CC1
InChIInChI=1S/C22H22BrFN4O4/c1-31-19-9-15-18(10-20(19)32-11-13-4-6-28(7-5-13)22(29)30)25-12-26-21(15)27-17-3-2-14(23)8-16(17)24/h2-3,8-10,12-13H,4-7,11H2,1H3,(H,29,30)(H,25,26,27)
InChIKeyKTTMVZLZMZODNI-UHFFFAOYSA-N
MW505.34 g/mol
LogP5.05
Rot. Bonds6

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

4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 68530871) has the molecular formula C22H22BrFN4O4 and a molecular weight of 505.34 g/mol. Its IUPAC name is 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID68530871
Molecular FormulaC22H22BrFN4O4
Molecular Weight505.34 g/mol
Exact Mass504.08
IUPAC Name4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)O)CC1
InChIInChI=1S/C22H22BrFN4O4/c1-31-19-9-15-18(10-20(19)32-11-13-4-6-28(7-5-13)22(29)30)25-12-26-21(15)27-17-3-2-14(23)8-16(17)24/h2-3,8-10,12-13H,4-7,11H2,1H3,(H,29,30)(H,25,26,27)
InChIKeyKTTMVZLZMZODNI-UHFFFAOYSA-N
XLogP5.05
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.34
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
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
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
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]formamide
CID 146180749
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
CID 91054540
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]furan-3-carboxamide
CID 166515218
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine
CID 46938082
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid (CID 68530871) is 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is KTTMVZLZMZODNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O4/c1-31-19-9-15-18(10-20(19)32-11-13-4-6-28(7-5-13)22(29)30)25-12-26-21(15)27-17-3-2-14(23)8-16(17)24/h2-3,8-10,12-13H,4-7,11H2,1H3,(H,29,30)(H,25,26,27).
What are the key properties of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid?
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 505.34 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68530871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).