2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C82H78F4N19O9+ — CID 157481089

About 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157481089) has the molecular formula C82H78F4N19O9+ and a molecular weight of 1551.65 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 157481089
• Molecular Formula: C82H78F4N19O9+
• Molecular Weight: 1551.65 g/mol
• Exact Mass: 1550.63
• IUPAC Name: 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)c[n+]1C.Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c4ncnc(N)c34)cc2)c1.[2H]C([2H])(Oc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)c(F)c2)c1)c1cccn1C
• InChI: InChI=1S/C30H30FN6O3.C28H26F2N6O3.C24H22FN7O3/c1-19-3-4-20(16-36(19)2)17-39-25-13-22(31)14-26(15-25)40-24-7-5-21(6-8-24)28-27-29(32)33-18-34-30(27)37(35-28)23-9-11-38-12-10-23;1-35-8-2-3-19(35)15-38-21-11-17(29)12-22(13-21)39-20-4-5-23(24(30)14-20)26-25-27(31)32-16-33-28(25)36(34-26)18-6-9-37-10-7-18;1-31-14-27-11-17(31)12-34-19-8-16(25)9-20(10-19)35-18-4-2-15(3-5-18)22-21-23(26)28-13-29-24(21)32(30-22)6-7-33/h3-8,13-16,18,23H,9-12,17H2,1-2H3,(H2,32,33,34);2-5,8,11-14,16,18H,6-7,9-10,15H2,1H3,(H2,31,32,33);2-5,8-11,13-14,33H,6-7,12H2,1H3,(H2,26,28,29)/q+1;;/i;15D2
• InChIKey: BWDYDGDOJDHXJU-WCWCYEOFSA-N
• XLogP: 13.80
• TPSA: 329.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.65
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 157481089) is 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)c[n+]1C.Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c4ncnc(N)c34)cc2)c1.[2H]C([2H])(Oc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)c(F)c2)c1)c1cccn1C.

What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is BWDYDGDOJDHXJU-WCWCYEOFSA-N. The full InChI is InChI=1S/C30H30FN6O3.C28H26F2N6O3.C24H22FN7O3/c1-19-3-4-20(16-36(19)2)17-39-25-13-22(31)14-26(15-25)40-24-7-5-21(6-8-24)28-27-29(32)33-18-34-30(27)37(35-28)23-9-11-38-12-10-23;1-35-8-2-3-19(35)15-38-21-11-17(29)12-22(13-21)39-20-4-5-23(24(30)14-20)26-25-27(31)32-16-33-28(25)36(34-26)18-6-9-37-10-7-18;1-31-14-27-11-17(31)12-34-19-8-16(25)9-20(10-19)35-18-4-2-15(3-5-18)22-21-23(26)28-13-29-24(21)32(30-22)6-7-33/h3-8,13-16,18,23H,9-12,17H2,1-2H3,(H2,32,33,34);2-5,8,11-14,16,18H,6-7,9-10,15H2,1H3,(H2,31,32,33);2-5,8-11,13-14,33H,6-7,12H2,1H3,(H2,26,28,29)/q+1;;/i;15D2;.

What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1551.65 g/mol, XLogP of 13.80, 22 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157481089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).