ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate

C35H49FN7O6P — CID 68662784

About ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate

ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate (PubChem CID 68662784) has the molecular formula C35H49FN7O6P and a molecular weight of 713.79 g/mol. Its IUPAC name is ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate
• PubChem CID: 68662784
• Molecular Formula: C35H49FN7O6P
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.35
• IUPAC Name: ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate
• SMILES: CC(C)(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)NCCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
• InChI: InChI=1S/C35H49FN7O6P/c1-33(2,3)48-50(45,49-34(4,5)6)47-18-15-35(7,8)39-16-10-17-46-27-13-14-28-29(22-27)37-23-38-32(28)41-30-20-26(42-43-30)21-31(44)40-25-12-9-11-24(36)19-25/h9,11-14,19-20,22-23,39H,10,15-18,21H2,1-8H3,(H,40,44)(H2,37,38,41,42,43)
• InChIKey: SZXGOZVJRYGGAK-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 161.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate?

The IUPAC name of ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate (CID 68662784) is ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate.

What is the SMILES notation for ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate?

The canonical SMILES for ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate is CC(C)(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)NCCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1.

What is the InChIKey of ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate?

The InChIKey is SZXGOZVJRYGGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN7O6P/c1-33(2,3)48-50(45,49-34(4,5)6)47-18-15-35(7,8)39-16-10-17-46-27-13-14-28-29(22-27)37-23-38-32(28)41-30-20-26(42-43-30)21-31(44)40-25-12-9-11-24(36)19-25/h9,11-14,19-20,22-23,39H,10,15-18,21H2,1-8H3,(H,40,44)(H2,37,38,41,42,43).

What are the key properties of ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate?

ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate has a molecular weight of 713.79 g/mol, XLogP of 7.70, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate is sourced from PubChem (CID 68662784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).