tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate

C78H87F3N21O10P — CID 87132733

About tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate

tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate (PubChem CID 87132733) has the molecular formula C78H87F3N21O10P and a molecular weight of 1566.66 g/mol. Its IUPAC name is tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate.

Molecular Properties

• Compound Name: tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
• PubChem CID: 87132733
• Molecular Formula: C78H87F3N21O10P
• Molecular Weight: 1566.66 g/mol
• Exact Mass: 1565.66
• IUPAC Name: tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
• SMILES: CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(OCCN(CC)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)OCCN(CC)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
• InChI: InChI=1S/C78H87F3N21O10P/c1-4-100(25-10-31-107-61-19-22-64-67(46-61)82-49-85-76(64)91-70-40-58(94-97-70)43-73(103)88-55-16-7-13-52(79)37-55)28-34-110-113(106,111-35-29-101(5-2)26-11-32-108-62-20-23-65-68(47-62)83-50-86-77(65)92-71-41-59(95-98-71)44-74(104)89-56-17-8-14-53(80)38-56)112-36-30-102(6-3)27-12-33-109-63-21-24-66-69(48-63)84-51-87-78(66)93-72-42-60(96-99-72)45-75(105)90-57-18-9-15-54(81)39-57/h7-9,13-24,37-42,46-51H,4-6,10-12,25-36,43-45H2,1-3H3,(H,88,103)(H,89,104)(H,90,105)(H2,82,85,91,94,97)(H2,83,86,92,95,98)(H2,84,87,93,96,99)
• InChIKey: FBWRPIXBPXDILQ-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 368.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1566.66
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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 tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate?

The IUPAC name of tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate (CID 87132733) is tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate.

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

The canonical SMILES for tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate is CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(OCCN(CC)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)OCCN(CC)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1.

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

The InChIKey is FBWRPIXBPXDILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H87F3N21O10P/c1-4-100(25-10-31-107-61-19-22-64-67(46-61)82-49-85-76(64)91-70-40-58(94-97-70)43-73(103)88-55-16-7-13-52(79)37-55)28-34-110-113(106,111-35-29-101(5-2)26-11-32-108-62-20-23-65-68(47-62)83-50-86-77(65)92-71-41-59(95-98-71)44-74(104)89-56-17-8-14-53(80)38-56)112-36-30-102(6-3)27-12-33-109-63-21-24-66-69(48-63)84-51-87-78(66)93-72-42-60(96-99-72)45-75(105)90-57-18-9-15-54(81)39-57/h7-9,13-24,37-42,46-51H,4-6,10-12,25-36,43-45H2,1-3H3,(H,88,103)(H,89,104)(H,90,105)(H2,82,85,91,94,97)(H2,83,86,92,95,98)(H2,84,87,93,96,99).

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

tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate has a molecular weight of 1566.66 g/mol, XLogP of 12.71, 45 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate is sourced from PubChem (CID 87132733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).