4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid

C21H20ClFN4O4 — CID 69435585

IUPAC4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20ClFN4O4/c1-30-17-10-16-13(9-18(17)31-12-5-7-27(8-6-12)21(28)29)20(25-11-24-16)26-15-4-2-3-14(22)19(15)23/h2-4,9-12H,5-8H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyZVPIJPDMRQZSKQ-UHFFFAOYSA-N
MW446.87 g/mol
LogP4.70
Rot. Bonds5

About 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid (PubChem CID 69435585) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
PubChem CID69435585
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20ClFN4O4/c1-30-17-10-16-13(9-18(17)31-12-5-7-27(8-6-12)21(28)29)20(25-11-24-16)26-15-4-2-3-14(22)19(15)23/h2-4,9-12H,5-8H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyZVPIJPDMRQZSKQ-UHFFFAOYSA-N
XLogP4.70
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 11386930
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
CID 58294878
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 68626185
2-morpholin-4-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11215112
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide
CID 71029076

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid (CID 69435585) is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is ZVPIJPDMRQZSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c1-30-17-10-16-13(9-18(17)31-12-5-7-27(8-6-12)21(28)29)20(25-11-24-16)26-15-4-2-3-14(22)19(15)23/h2-4,9-12H,5-8H2,1H3,(H,28,29)(H,24,25,26).
What are the key properties of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid?
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 446.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 69435585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).