[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol

C22H24BrFN4O7 — CID 91054540

IUPAC[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC(O)(O)C1CCN(C(O)(O)O)CC1
InChIInChI=1S/C22H24BrFN4O7/c1-34-18-9-14-17(25-11-26-20(14)27-16-3-2-13(23)8-15(16)24)10-19(18)35-21(29,30)12-4-6-28(7-5-12)22(31,32)33/h2-3,8-12,29-33H,4-7H2,1H3,(H,25,26,27)
InChIKeyOTJRJGOWKWQHLF-UHFFFAOYSA-N
MW555.36 g/mol
LogP1.60
Rot. Bonds7

About [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol

[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol (PubChem CID 91054540) has the molecular formula C22H24BrFN4O7 and a molecular weight of 555.36 g/mol. Its IUPAC name is [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol.

Molecular Properties

Compound Name[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
PubChem CID91054540
Molecular FormulaC22H24BrFN4O7
Molecular Weight555.36 g/mol
Exact Mass554.08
IUPAC Name[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC(O)(O)C1CCN(C(O)(O)O)CC1
InChIInChI=1S/C22H24BrFN4O7/c1-34-18-9-14-17(25-11-26-20(14)27-16-3-2-13(23)8-15(16)24)10-19(18)35-21(29,30)12-4-6-28(7-5-12)22(31,32)33/h2-3,8-12,29-33H,4-7H2,1H3,(H,25,26,27)
InChIKeyOTJRJGOWKWQHLF-UHFFFAOYSA-N
XLogP1.60
TPSA160.66 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.36
LogP ≤ 51.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol
CID 90957379
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
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]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol
CID 91116038
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-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 66874998
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
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol
CID 91426371

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol?
The IUPAC name of [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol (CID 91054540) is [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol.
What is the SMILES notation for [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol?
The canonical SMILES for [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC(O)(O)C1CCN(C(O)(O)O)CC1.
What is the InChIKey of [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol?
The InChIKey is OTJRJGOWKWQHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O7/c1-34-18-9-14-17(25-11-26-20(14)27-16-3-2-13(23)8-15(16)24)10-19(18)35-21(29,30)12-4-6-28(7-5-12)22(31,32)33/h2-3,8-12,29-33H,4-7H2,1H3,(H,25,26,27).
What are the key properties of [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol?
[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol has a molecular weight of 555.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol is sourced from PubChem (CID 91054540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).