2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C108H103F4N25O10S — CID 158948477

About 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158948477) has the molecular formula C108H103F4N25O10S and a molecular weight of 2019.24 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158948477
• Molecular Formula: C108H103F4N25O10S
• Molecular Weight: 2019.24 g/mol
• Exact Mass: 2017.80
• IUPAC Name: 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)cn1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)(C)C)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)(C)C)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)cn1
• InChI: InChI=1S/C28H27FN6O2.C27H26FN7O2.C27H26FN5O2S.C26H24FN7O4/c1-4-21-8-5-18(14-31-21)15-36-23-11-20(29)12-24(13-23)37-22-9-6-19(7-10-22)26-25-27(30)32-16-33-28(25)35(34-26)17(2)3;1-16-30-12-17(13-31-16)14-36-21-9-19(28)10-22(11-21)37-20-7-5-18(6-8-20)24-23-25(29)32-15-33-26(23)35(34-24)27(2,3)4;1-16-5-10-22(36-16)14-34-20-11-18(28)12-21(13-20)35-19-8-6-17(7-9-19)24-23-25(29)30-15-31-26(23)33(32-24)27(2,3)4;1-15-29-9-16(10-30-15)13-37-21-6-18(27)7-22(8-21)38-20-4-2-17(3-5-20)24-23-25(28)31-14-32-26(23)34(33-24)19(11-35)12-36/h5-14,16-17H,4,15H2,1-3H3,(H2,30,32,33);5-13,15H,14H2,1-4H3,(H2,29,32,33);5-13,15H,14H2,1-4H3,(H2,29,30,31);2-10,14,19,35-36H,11-13H2,1H3,(H2,28,31,32)
• InChIKey: JLCWLUBUEYCVLO-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 457.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2019.24
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 158948477) is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)cn1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)(C)C)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)(C)C)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)cn1.

What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is JLCWLUBUEYCVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2.C27H26FN7O2.C27H26FN5O2S.C26H24FN7O4/c1-4-21-8-5-18(14-31-21)15-36-23-11-20(29)12-24(13-23)37-22-9-6-19(7-10-22)26-25-27(30)32-16-33-28(25)35(34-26)17(2)3;1-16-30-12-17(13-31-16)14-36-21-9-19(28)10-22(11-21)37-20-7-5-18(6-8-20)24-23-25(29)32-15-33-26(23)35(34-24)27(2,3)4;1-16-5-10-22(36-16)14-34-20-11-18(28)12-21(13-20)35-19-8-6-17(7-9-19)24-23-25(29)30-15-31-26(23)33(32-24)27(2,3)4;1-15-29-9-16(10-30-15)13-37-21-6-18(27)7-22(8-21)38-20-4-2-17(3-5-20)24-23-25(28)31-14-32-26(23)34(33-24)19(11-35)12-36/h5-14,16-17H,4,15H2,1-3H3,(H2,30,32,33);5-13,15H,14H2,1-4H3,(H2,29,32,33);5-13,15H,14H2,1-4H3,(H2,29,30,31);2-10,14,19,35-36H,11-13H2,1H3,(H2,28,31,32).

What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2019.24 g/mol, XLogP of 21.48, 29 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;1-tert-butyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158948477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).