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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C107H101F4N25O12S — CID 160981450

About 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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 160981450) has the molecular formula C107H101F4N25O12S and a molecular weight of 2037.21 g/mol. Its IUPAC name is 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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: 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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: 160981450
• Molecular Formula: C107H101F4N25O12S
• Molecular Weight: 2037.21 g/mol
• Exact Mass: 2035.77
• IUPAC Name: 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)n1C.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/C28H28FN7O3.C27H27FN6O3.C26H24FN7O3.C26H22FN5O3S/c1-17-31-14-21(35(17)2)15-38-23-11-19(29)12-24(13-23)39-22-5-3-18(4-6-22)26-25-27(30)32-16-33-28(25)36(34-26)20-7-9-37-10-8-20;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/h3-6,11-14,16,20H,7-10,15H2,1-2H3,(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: SZOMEERWIUYQAT-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 459.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.21
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160981450) is 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)n1C.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 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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 SZOMEERWIUYQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3.C27H27FN6O3.C26H24FN7O3.C26H22FN5O3S/c1-17-31-14-21(35(17)2)15-38-23-11-19(29)12-24(13-23)39-22-5-3-18(4-6-22)26-25-27(30)32-16-33-28(25)36(34-26)20-7-9-37-10-8-20;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/h3-6,11-14,16,20H,7-10,15H2,1-2H3,(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 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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 2037.21 g/mol, XLogP of 19.27, 31 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;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 160981450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).