2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate

C22H22FN5O6S — CID 11555176

About 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate

2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate (PubChem CID 11555176) has the molecular formula C22H22FN5O6S and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate
• PubChem CID: 11555176
• Molecular Formula: C22H22FN5O6S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate
• SMILES: COc1cc(Nc2ncnc3[nH]nc(OCCOS(C)(=O)=O)c23)ccc1OCc1cccc(F)c1
• InChI: InChI=1S/C22H22FN5O6S/c1-31-18-11-16(6-7-17(18)33-12-14-4-3-5-15(23)10-14)26-20-19-21(25-13-24-20)27-28-22(19)32-8-9-34-35(2,29)30/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,24,25,26,27,28)
• InChIKey: UZLMATJGCNFKIK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate?

The IUPAC name of 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate (CID 11555176) is 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate?

The canonical SMILES for 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate is COc1cc(Nc2ncnc3[nH]nc(OCCOS(C)(=O)=O)c23)ccc1OCc1cccc(F)c1.

What is the InChIKey of 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate?

The InChIKey is UZLMATJGCNFKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O6S/c1-31-18-11-16(6-7-17(18)33-12-14-4-3-5-15(23)10-14)26-20-19-21(25-13-24-20)27-28-22(19)32-8-9-34-35(2,29)30/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,24,25,26,27,28).

What are the key properties of 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate?

2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate has a molecular weight of 503.51 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 11555176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).