[4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol

C22H24BrFN4O9 — CID 90957379

About [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol

[4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol (PubChem CID 90957379) has the molecular formula C22H24BrFN4O9 and a molecular weight of 587.36 g/mol. Its IUPAC name is [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol.

Molecular Properties

• Compound Name: [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol
• PubChem CID: 90957379
• Molecular Formula: C22H24BrFN4O9
• Molecular Weight: 587.36 g/mol
• Exact Mass: 586.07
• IUPAC Name: [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol
• SMILES: OC1(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC(O)(O)O)CCN(C(O)(O)O)CC1
• InChI: InChI=1S/C22H24BrFN4O9/c23-12-1-2-15(14(24)7-12)27-19-13-8-18(37-22(33,34)35)17(9-16(13)25-11-26-19)36-10-20(29)3-5-28(6-4-20)21(30,31)32/h1-2,7-9,11,29-35H,3-6,10H2,(H,25,26,27)
• InChIKey: AXDVDWPHGSHHDR-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 201.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.36
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol?

The IUPAC name of [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol (CID 90957379) is [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol.

What is the SMILES notation for [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol?

The canonical SMILES for [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol is OC1(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC(O)(O)O)CCN(C(O)(O)O)CC1.

What is the InChIKey of [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol?

The InChIKey is AXDVDWPHGSHHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O9/c23-12-1-2-15(14(24)7-12)27-19-13-8-18(37-22(33,34)35)17(9-16(13)25-11-26-19)36-10-20(29)3-5-28(6-4-20)21(30,31)32/h1-2,7-9,11,29-35H,3-6,10H2,(H,25,26,27).

What are the key properties of [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol?

[4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol has a molecular weight of 587.36 g/mol, XLogP of 0.04, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxymethyl]-4-hydroxypiperidin-1-yl]methanetriol is sourced from PubChem (CID 90957379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).