4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol

C22H24BrFN4O14 — CID 91116038

IUPAC4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1(O)C(O)(O)C(O)(O)N(C(O)(O)O)C(O)(O)C1(O)O
InChIInChI=1S/C22H24BrFN4O14/c1-41-14-5-10-13(25-8-26-16(10)27-12-3-2-9(23)4-11(12)24)6-15(14)42-7-17(29)18(30,31)20(34,35)28(22(38,39)40)21(36,37)19(17,32)33/h2-6,8,29-40H,7H2,1H3,(H,25,26,27)
InChIKeyFEPDXKHHNMDESQ-UHFFFAOYSA-N
MW667.35 g/mol
LogP-4.06
Rot. Bonds7

About 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol

4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol (PubChem CID 91116038) has the molecular formula C22H24BrFN4O14 and a molecular weight of 667.35 g/mol. Its IUPAC name is 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol.

Molecular Properties

Compound Name4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol
PubChem CID91116038
Molecular FormulaC22H24BrFN4O14
Molecular Weight667.35 g/mol
Exact Mass666.05
IUPAC Name4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1(O)C(O)(O)C(O)(O)N(C(O)(O)O)C(O)(O)C1(O)O
InChIInChI=1S/C22H24BrFN4O14/c1-41-14-5-10-13(25-8-26-16(10)27-12-3-2-9(23)4-11(12)24)6-15(14)42-7-17(29)18(30,31)20(34,35)28(22(38,39)40)21(36,37)19(17,32)33/h2-6,8,29-40H,7H2,1H3,(H,25,26,27)
InChIKeyFEPDXKHHNMDESQ-UHFFFAOYSA-N
XLogP-4.06
TPSA302.27 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.35
LogP ≤ 5-4.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol with MolForge

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Related Compounds

N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
CID 22625057
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
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]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol
CID 91614407
[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
CID 91054540
[4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol
CID 90957379
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(6-methyl-2-pyridinyl)methoxy]quinazolin-4-amine
CID 118884409
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573152

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol?
The IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol (CID 91116038) is 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol.
What is the SMILES notation for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol?
The canonical SMILES for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1(O)C(O)(O)C(O)(O)N(C(O)(O)O)C(O)(O)C1(O)O.
What is the InChIKey of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol?
The InChIKey is FEPDXKHHNMDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O14/c1-41-14-5-10-13(25-8-26-16(10)27-12-3-2-9(23)4-11(12)24)6-15(14)42-7-17(29)18(30,31)20(34,35)28(22(38,39)40)21(36,37)19(17,32)33/h2-6,8,29-40H,7H2,1H3,(H,25,26,27).
What are the key properties of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol?
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol has a molecular weight of 667.35 g/mol, XLogP of -4.06, 7 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol is sourced from PubChem (CID 91116038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).