4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol

C22H24BrFN4O12 — CID 91614407

IUPAC4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC(O)(O)C1(O)C(O)(O)CN(C(O)(O)O)CC1(O)O
InChIInChI=1S/C22H24BrFN4O12/c1-39-15-5-11-14(25-9-26-17(11)27-13-3-2-10(23)4-12(13)24)6-16(15)40-21(34,35)20(33)18(29,30)7-28(22(36,37)38)8-19(20,31)32/h2-6,9,29-38H,7-8H2,1H3,(H,25,26,27)
InChIKeyJNNFEMSPSBPEFL-UHFFFAOYSA-N
MW635.35 g/mol
LogP-2.70
Rot. Bonds7

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

4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol (PubChem CID 91614407) has the molecular formula C22H24BrFN4O12 and a molecular weight of 635.35 g/mol. Its IUPAC name is 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol.

Molecular Properties

Compound Name4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol
PubChem CID91614407
Molecular FormulaC22H24BrFN4O12
Molecular Weight635.35 g/mol
Exact Mass634.06
IUPAC Name4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC(O)(O)C1(O)C(O)(O)CN(C(O)(O)O)CC1(O)O
InChIInChI=1S/C22H24BrFN4O12/c1-39-15-5-11-14(25-9-26-17(11)27-13-3-2-10(23)4-12(13)24)6-16(15)40-21(34,35)20(33)18(29,30)7-28(22(36,37)38)8-19(20,31)32/h2-6,9,29-38H,7-8H2,1H3,(H,25,26,27)
InChIKeyJNNFEMSPSBPEFL-UHFFFAOYSA-N
XLogP-2.70
TPSA261.81 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 5-2.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

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]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol with MolForge

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Related Compounds

4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol
CID 91426371
[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-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol
CID 91116038
[4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol
CID 90957379
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 66874998
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-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
CID 22625057
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol?
The IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol (CID 91614407) is 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol.
What is the SMILES notation for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol?
The canonical SMILES for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC(O)(O)C1(O)C(O)(O)CN(C(O)(O)O)CC1(O)O.
What is the InChIKey of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol?
The InChIKey is JNNFEMSPSBPEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O12/c1-39-15-5-11-14(25-9-26-17(11)27-13-3-2-10(23)4-12(13)24)6-16(15)40-21(34,35)20(33)18(29,30)7-28(22(36,37)38)8-19(20,31)32/h2-6,9,29-38H,7-8H2,1H3,(H,25,26,27).
What are the key properties of 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol?
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol has a molecular weight of 635.35 g/mol, XLogP of -2.70, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]-1-(trihydroxymethyl)piperidine-3,3,4,5,5-pentol is sourced from PubChem (CID 91614407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).