3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C112H108F4N24O11S — CID 158473260

About 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158473260) has the molecular formula C112H108F4N24O11S and a molecular weight of 2074.31 g/mol. Its IUPAC name is 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158473260
• Molecular Formula: C112H108F4N24O11S
• Molecular Weight: 2074.31 g/mol
• Exact Mass: 2072.83
• IUPAC Name: 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)c5ncnc(N)c45)cc3)c2)n1C.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)n1C
• InChI: InChI=1S/C29H29FN6O3.C29H27FN6O3.C28H26FN5O3S.C26H26FN7O2/c1-18-4-7-21(35(18)3)13-38-23-10-20(30)11-24(12-23)39-22-8-5-19(6-9-22)26-25-27(31)32-17-33-28(25)36(34-26)14-29(2)15-37-16-29;1-18-3-4-19(12-32-18)13-38-23-9-21(30)10-24(11-23)39-22-7-5-20(6-8-22)26-25-27(31)33-17-34-28(25)36(35-26)14-29(2)15-37-16-29;1-17-3-8-23(38-17)12-36-21-9-19(29)10-22(11-21)37-20-6-4-18(5-7-20)25-24-26(30)31-16-32-27(24)34(33-25)13-28(2)14-35-15-28;1-15(2)34-26-23(25(28)30-14-31-26)24(32-34)17-5-7-20(8-6-17)36-22-10-18(27)9-21(11-22)35-13-19-12-29-16(3)33(19)4/h4-12,17H,13-16H2,1-3H3,(H2,31,32,33);3-12,17H,13-16H2,1-2H3,(H2,31,33,34);3-11,16H,12-15H2,1-2H3,(H2,30,31,32);5-12,14-15H,13H2,1-4H3,(H2,28,30,31)
• InChIKey: HGPMFMALWXZJIU-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 415.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.31
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 158473260) is 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)c5ncnc(N)c45)cc3)c2)n1C.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)n1C.

What is the InChIKey of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is HGPMFMALWXZJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3.C29H27FN6O3.C28H26FN5O3S.C26H26FN7O2/c1-18-4-7-21(35(18)3)13-38-23-10-20(30)11-24(12-23)39-22-8-5-19(6-9-22)26-25-27(31)32-17-33-28(25)36(34-26)14-29(2)15-37-16-29;1-18-3-4-19(12-32-18)13-38-23-9-21(30)10-24(11-23)39-22-7-5-20(6-8-22)26-25-27(31)33-17-34-28(25)36(35-26)14-29(2)15-37-16-29;1-17-3-8-23(38-17)12-36-21-9-19(29)10-22(11-21)37-20-6-4-18(5-7-20)25-24-26(30)31-16-32-27(24)34(33-25)13-28(2)14-35-15-28;1-15(2)34-26-23(25(28)30-14-31-26)24(32-34)17-5-7-20(8-6-17)36-22-10-18(27)9-21(11-22)35-13-19-12-29-16(3)33(19)4/h4-12,17H,13-16H2,1-3H3,(H2,31,32,33);3-12,17H,13-16H2,1-2H3,(H2,31,33,34);3-11,16H,12-15H2,1-2H3,(H2,30,31,32);5-12,14-15H,13H2,1-4H3,(H2,28,30,31).

What are the key properties of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2074.31 g/mol, XLogP of 21.80, 31 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,5-dimethylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158473260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).