2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate

C26H31FN7O6P — CID 11410698

About 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate

2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate (PubChem CID 11410698) has the molecular formula C26H31FN7O6P and a molecular weight of 587.55 g/mol. Its IUPAC name is 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate
• PubChem CID: 11410698
• Molecular Formula: C26H31FN7O6P
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate
• SMILES: CCC(CCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1)NCCOP(=O)(O)O
• InChI: InChI=1S/C26H31FN7O6P/c1-2-19(28-9-11-40-41(36,37)38)8-10-39-22-6-7-23-24(13-22)29-17-30-26(23)33-21-14-31-34(15-21)16-25(35)32-20-5-3-4-18(27)12-20/h3-7,12-15,17,19,28H,2,8-11,16H2,1H3,(H,32,35)(H,29,30,33)(H2,36,37,38)
• InChIKey: OKDXIUOEJXPXQE-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 172.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate (CID 11410698) is 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate is CCC(CCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1)NCCOP(=O)(O)O.

What is the InChIKey of 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate?

The InChIKey is OKDXIUOEJXPXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN7O6P/c1-2-19(28-9-11-40-41(36,37)38)8-10-39-22-6-7-23-24(13-22)29-17-30-26(23)33-21-14-31-34(15-21)16-25(35)32-20-5-3-4-18(27)12-20/h3-7,12-15,17,19,28H,2,8-11,16H2,1H3,(H,32,35)(H,29,30,33)(H2,36,37,38).

What are the key properties of 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate?

2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate has a molecular weight of 587.55 g/mol, XLogP of 3.59, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 11410698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).