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

C111H106F4N24O13S — CID 158886520

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

2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158886520) has the molecular formula C111H106F4N24O13S and a molecular weight of 2092.28 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158886520
• Molecular Formula: C111H106F4N24O13S
• Molecular Weight: 2092.28 g/mol
• Exact Mass: 2090.80
• IUPAC Name: 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)cn1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4CCO)c3)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C30H29FN6O3.C29H29FN6O4.C26H24FN7O2.C26H24FN5O4S/c1-2-22-6-3-19(16-33-22)17-39-25-13-21(31)14-26(15-25)40-24-7-4-20(5-8-24)28-27-29(32)34-18-35-30(27)37(36-28)23-9-11-38-12-10-23;30-20-14-24(39-17-22-2-1-9-35(22)10-11-37)16-25(15-20)40-23-5-3-19(4-6-23)27-26-28(31)32-18-33-29(26)36(34-27)21-7-12-38-13-8-21;1-15(2)34-26-23(25(28)31-14-32-26)24(33-34)18-4-6-20(7-5-18)36-22-9-19(27)8-21(10-22)35-13-17-11-29-16(3)30-12-17;1-15-2-7-22(37-15)13-35-20-8-17(27)9-21(10-20)36-19-5-3-16(4-6-19)24-23-25(28)29-14-30-26(23)32(31-24)18(11-33)12-34/h3-8,13-16,18,23H,2,9-12,17H2,1H3,(H2,32,34,35);1-6,9,14-16,18,21,37H,7-8,10-13,17H2,(H2,31,32,33);4-12,14-15H,13H2,1-3H3,(H2,28,31,32);2-10,14,18,33-34H,11-13H2,1H3,(H2,28,29,30)
• InChIKey: JDRVHBBGLLHMNA-UHFFFAOYSA-N
• XLogP: 20.37
• TPSA: 475.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.28
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

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

The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 158886520) is 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]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-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)cn1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4CCO)c3)cc1)nn2C1CCOCC1.

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

The InChIKey is JDRVHBBGLLHMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3.C29H29FN6O4.C26H24FN7O2.C26H24FN5O4S/c1-2-22-6-3-19(16-33-22)17-39-25-13-21(31)14-26(15-25)40-24-7-4-20(5-8-24)28-27-29(32)34-18-35-30(27)37(36-28)23-9-11-38-12-10-23;30-20-14-24(39-17-22-2-1-9-35(22)10-11-37)16-25(15-20)40-23-5-3-19(4-6-23)27-26-28(31)32-18-33-29(26)36(34-27)21-7-12-38-13-8-21;1-15(2)34-26-23(25(28)31-14-32-26)24(33-34)18-4-6-20(7-5-18)36-22-9-19(27)8-21(10-22)35-13-17-11-29-16(3)30-12-17;1-15-2-7-22(37-15)13-35-20-8-17(27)9-21(10-20)36-19-5-3-16(4-6-19)24-23-25(28)29-14-30-26(23)32(31-24)18(11-33)12-34/h3-8,13-16,18,23H,2,9-12,17H2,1H3,(H2,32,34,35);1-6,9,14-16,18,21,37H,7-8,10-13,17H2,(H2,31,32,33);4-12,14-15H,13H2,1-3H3,(H2,28,31,32);2-10,14,18,33-34H,11-13H2,1H3,(H2,28,29,30).

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

2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2092.28 g/mol, XLogP of 20.37, 33 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol;2-[2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-5-fluorophenoxy]methyl]pyrrol-1-yl]ethanol;3-[4-[3-[(6-ethyl-3-pyridinyl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158886520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).