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

C27H33FN7O6P — CID 10371396

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

[3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate (PubChem CID 10371396) has the molecular formula C27H33FN7O6P and a molecular weight of 601.58 g/mol. Its IUPAC name is [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate
• PubChem CID: 10371396
• Molecular Formula: C27H33FN7O6P
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.22
• IUPAC Name: [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate
• SMILES: CC(C)(CCOP(=O)(O)O)NCCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
• InChI: InChI=1S/C27H33FN7O6P/c1-27(2,9-12-41-42(37,38)39)31-10-4-11-40-21-7-8-22-23(16-21)29-17-30-26(22)33-24-14-20(34-35-24)15-25(36)32-19-6-3-5-18(28)13-19/h3,5-8,13-14,16-17,31H,4,9-12,15H2,1-2H3,(H,32,36)(H2,37,38,39)(H2,29,30,33,34,35)
• InChIKey: LFUDYUAKBJGUBN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 183.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate (CID 10371396) is [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate.

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

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

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

The InChIKey is LFUDYUAKBJGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN7O6P/c1-27(2,9-12-41-42(37,38)39)31-10-4-11-40-21-7-8-22-23(16-21)29-17-30-26(22)33-24-14-20(34-35-24)15-25(36)32-19-6-3-5-18(28)13-19/h3,5-8,13-14,16-17,31H,4,9-12,15H2,1-2H3,(H,32,36)(H2,37,38,39)(H2,29,30,33,34,35).

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

[3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate has a molecular weight of 601.58 g/mol, XLogP of 4.05, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 10371396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).