2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C107H99ClF4N26O11S — CID 158538260

About 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158538260) has the molecular formula C107H99ClF4N26O11S and a molecular weight of 2068.65 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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158538260
• Molecular Formula: C107H99ClF4N26O11S
• Molecular Weight: 2068.65 g/mol
• Exact Mass: 2066.73
• IUPAC Name: 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CCl)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)n1C.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)cn1
• InChI: InChI=1S/C28H28FN7O3.C28H26FN7O2.C26H23ClFN5O3S.C25H22FN7O3/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;1-17-31-13-18(14-32-17)15-37-23-10-20(29)11-24(12-23)38-22-8-6-19(7-9-22)26-25-27(30)33-16-34-28(25)36(35-26)21-4-2-3-5-21;1-15-2-7-22(37-15)13-35-20-8-17(28)9-21(10-20)36-19-5-3-16(4-6-19)24-23-25(29)30-14-31-26(23)33(32-24)18(11-27)12-34;1-15-28-11-16(12-29-15)13-35-20-8-18(26)9-21(10-20)36-19-4-2-17(3-5-19)23-22-24(27)30-14-31-25(22)33(32-23)6-7-34/h3-6,11-14,16,20H,7-10,15H2,1-2H3,(H2,30,32,33);6-14,16,21H,2-5,15H2,1H3,(H2,30,33,34);2-10,14,18,34H,11-13H2,1H3,(H2,29,30,31);2-5,8-12,14,34H,6-7,13H2,1H3,(H2,27,30,31)
• InChIKey: HOEZQXQVIPNRNH-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 471.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2068.65
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158538260) is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CCl)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)n1C.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is HOEZQXQVIPNRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3.C28H26FN7O2.C26H23ClFN5O3S.C25H22FN7O3/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;1-17-31-13-18(14-32-17)15-37-23-10-20(29)11-24(12-23)38-22-8-6-19(7-9-22)26-25-27(30)33-16-34-28(25)36(35-26)21-4-2-3-5-21;1-15-2-7-22(37-15)13-35-20-8-17(28)9-21(10-20)36-19-5-3-16(4-6-19)24-23-25(29)30-14-31-26(23)33(32-24)18(11-27)12-34;1-15-28-11-16(12-29-15)13-35-20-8-18(26)9-21(10-20)36-19-4-2-17(3-5-19)23-22-24(27)30-14-31-25(22)33(32-23)6-7-34/h3-6,11-14,16,20H,7-10,15H2,1-2H3,(H2,30,32,33);6-14,16,21H,2-5,15H2,1H3,(H2,30,33,34);2-10,14,18,34H,11-13H2,1H3,(H2,29,30,31);2-5,8-12,14,34H,6-7,13H2,1H3,(H2,27,30,31).

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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2068.65 g/mol, XLogP of 20.18, 31 rotatable bonds, 6 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-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloropropan-1-ol;1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158538260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).