1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C107H100F4N24O12S — CID 160633403

About 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160633403) has the molecular formula C107H100F4N24O12S and a molecular weight of 2022.19 g/mol. Its IUPAC name is 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160633403
• Molecular Formula: C107H100F4N24O12S
• Molecular Weight: 2022.19 g/mol
• Exact Mass: 2020.76
• IUPAC Name: 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5COC5)c5ncnc(N)c45)cc3)c2)s1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCO)c5ncnc(N)c45)cc3)c2)cn1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C28H27FN6O3.C27H27FN6O3.C26H24FN7O3.C26H22FN5O3S/c1-17-4-5-18(13-31-17)14-37-22-10-20(29)11-23(12-22)38-21-8-6-19(7-9-21)25-24-26(30)32-16-33-27(24)35(34-25)15-28(2,3)36;1-27(2,35)15-34-26-23(25(29)30-16-31-26)24(32-34)17-6-8-20(9-7-17)37-22-12-18(28)11-21(13-22)36-14-19-5-4-10-33(19)3;1-16-29-12-17(13-30-16)14-36-21-9-19(27)10-22(11-21)37-20-5-3-18(4-6-20)24-23-25(28)31-15-32-26(23)34(33-24)7-2-8-35;1-15-2-7-22(36-15)13-34-20-8-17(27)9-21(10-20)35-19-5-3-16(4-6-19)24-23-25(28)29-14-30-26(23)32(31-24)18-11-33-12-18/h4-13,16,36H,14-15H2,1-3H3,(H2,30,32,33);4-13,16,35H,14-15H2,1-3H3,(H2,29,30,31);3-6,9-13,15,35H,2,7-8,14H2,1H3,(H2,28,31,32);2-10,14,18H,11-13H2,1H3,(H2,28,29,30)
• InChIKey: RIFGSEAGVYAETO-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 465.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2022.19
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160633403) is 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5COC5)c5ncnc(N)c45)cc3)c2)s1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCO)c5ncnc(N)c45)cc3)c2)cn1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is RIFGSEAGVYAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3.C27H27FN6O3.C26H24FN7O3.C26H22FN5O3S/c1-17-4-5-18(13-31-17)14-37-22-10-20(29)11-23(12-22)38-21-8-6-19(7-9-21)25-24-26(30)32-16-33-27(24)35(34-25)15-28(2,3)36;1-27(2,35)15-34-26-23(25(29)30-16-31-26)24(32-34)17-6-8-20(9-7-17)37-22-12-18(28)11-21(13-22)36-14-19-5-4-10-33(19)3;1-16-29-12-17(13-30-16)14-36-21-9-19(27)10-22(11-21)37-20-5-3-18(4-6-20)24-23-25(28)31-15-32-26(23)34(33-24)7-2-8-35;1-15-2-7-22(36-15)13-34-20-8-17(27)9-21(10-20)35-19-5-3-16(4-6-19)24-23-25(28)29-14-30-26(23)32(31-24)18-11-33-12-18/h4-13,16,36H,14-15H2,1-3H3,(H2,30,32,33);4-13,16,35H,14-15H2,1-3H3,(H2,29,30,31);3-6,9-13,15,35H,2,7-8,14H2,1H3,(H2,28,31,32);2-10,14,18H,11-13H2,1H3,(H2,28,29,30).

What are the key properties of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2022.19 g/mol, XLogP of 19.35, 32 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160633403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).