4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol

C22H24BrFN4O12 — CID 91426371

About 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol

4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol (PubChem CID 91426371) 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-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol.

Molecular Properties

• Compound Name: 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol
• PubChem CID: 91426371
• Molecular Formula: C22H24BrFN4O12
• Molecular Weight: 635.35 g/mol
• Exact Mass: 634.06
• IUPAC Name: 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol
• SMILES: CN1CC(O)(O)C(O)(C(O)(O)Oc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC(O)(O)O)C(O)(O)C1
• InChI: InChI=1S/C22H24BrFN4O12/c1-28-7-18(29,30)20(33,19(31,32)8-28)21(34,35)39-16-6-14-11(5-15(16)40-22(36,37)38)17(26-9-25-14)27-13-3-2-10(23)4-12(13)24/h2-6,9,29-38H,7-8H2,1H3,(H,25,26,27)
• InChIKey: RTJXCERCIONLMH-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 261.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.35
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol?

The IUPAC name of 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol (CID 91426371) is 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol.

What is the SMILES notation for 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol?

The canonical SMILES for 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol is CN1CC(O)(O)C(O)(C(O)(O)Oc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC(O)(O)O)C(O)(O)C1.

What is the InChIKey of 4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol?

The InChIKey is RTJXCERCIONLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O12/c1-28-7-18(29,30)20(33,19(31,32)8-28)21(34,35)39-16-6-14-11(5-15(16)40-22(36,37)38)17(26-9-25-14)27-13-3-2-10(23)4-12(13)24/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-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol?

4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-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-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol is sourced from PubChem (CID 91426371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).