[3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate

C31H32F4N3O6P — CID 166997321

About [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate

[3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate (PubChem CID 166997321) has the molecular formula C31H32F4N3O6P and a molecular weight of 649.58 g/mol. Its IUPAC name is [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate
• PubChem CID: 166997321
• Molecular Formula: C31H32F4N3O6P
• Molecular Weight: 649.58 g/mol
• Exact Mass: 649.20
• IUPAC Name: [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate
• SMILES: C=C1N(Cc2c(OCOP(=O)(O)O)cc(F)cc2C2CCC2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2C(C)N1C
• InChI: InChI=1S/C31H32F4N3O6P/c1-17-23-8-7-20(31(39)36-14-25-27(34)11-22(33)12-28(25)35)9-29(23)38(18(2)37(17)3)15-26-24(19-5-4-6-19)10-21(32)13-30(26)43-16-44-45(40,41)42/h7-13,17,19H,2,4-6,14-16H2,1,3H3,(H,36,39)(H2,40,41,42)
• InChIKey: BGKYAIAMIQGMSY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.58
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate?

The IUPAC name of [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate (CID 166997321) is [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate.

What is the SMILES notation for [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate?

The canonical SMILES for [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate is C=C1N(Cc2c(OCOP(=O)(O)O)cc(F)cc2C2CCC2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2C(C)N1C.

What is the InChIKey of [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate?

The InChIKey is BGKYAIAMIQGMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N3O6P/c1-17-23-8-7-20(31(39)36-14-25-27(34)11-22(33)12-28(25)35)9-29(23)38(18(2)37(17)3)15-26-24(19-5-4-6-19)10-21(32)13-30(26)43-16-44-45(40,41)42/h7-13,17,19H,2,4-6,14-16H2,1,3H3,(H,36,39)(H2,40,41,42).

What are the key properties of [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate?

[3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate has a molecular weight of 649.58 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclobutyl-2-[[3,4-dimethyl-2-methylidene-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-5-fluorophenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 166997321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).