3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C114H111F6N25O12 — CID 160971816

About 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160971816) has the molecular formula C114H111F6N25O12 and a molecular weight of 2137.29 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160971816
• Molecular Formula: C114H111F6N25O12
• Molecular Weight: 2137.29 g/mol
• Exact Mass: 2135.87
• IUPAC Name: 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)c(F)c2)c1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2F)c1
• InChI: InChI=1S/C30H32FN7O3.2C28H26F2N6O3.C28H27FN6O3/c1-19(2)15-37-18-33-14-23(37)16-40-25-11-21(31)12-26(13-25)41-24-5-3-20(4-6-24)28-27-29(32)34-17-35-30(27)38(36-28)22-7-9-39-10-8-22;1-35-8-2-3-19(35)15-38-21-11-17(29)12-22(13-21)39-20-4-5-23(24(30)14-20)26-25-27(31)32-16-33-28(25)36(34-26)18-6-9-37-10-7-18;1-35-8-2-3-20(35)15-38-21-12-18(29)13-22(14-21)39-24-5-4-17(11-23(24)30)26-25-27(31)32-16-33-28(25)36(34-26)19-6-9-37-10-7-19;1-34-10-2-3-21(34)16-37-23-13-19(29)14-24(15-23)38-22-6-4-18(5-7-22)26-25-27(30)31-17-32-28(25)35(33-26)20-8-11-36-12-9-20/h3-6,11-14,17-19,22H,7-10,15-16H2,1-2H3,(H2,32,34,35);2-5,8,11-14,16,18H,6-7,9-10,15H2,1H3,(H2,31,32,33);2-5,8,11-14,16,19H,6-7,9-10,15H2,1H3,(H2,31,32,33);2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H2,30,31,32)
• InChIKey: SYIWSPMFVGIZNY-UHFFFAOYSA-N
• XLogP: 21.90
• TPSA: 421.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.29
LogP ≤ 5	21.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160971816) is 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)c(F)c2)c1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2F)c1.

What is the InChIKey of 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is SYIWSPMFVGIZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3.2C28H26F2N6O3.C28H27FN6O3/c1-19(2)15-37-18-33-14-23(37)16-40-25-11-21(31)12-26(13-25)41-24-5-3-20(4-6-24)28-27-29(32)34-17-35-30(27)38(36-28)22-7-9-39-10-8-22;1-35-8-2-3-19(35)15-38-21-11-17(29)12-22(13-21)39-20-4-5-23(24(30)14-20)26-25-27(31)32-16-33-28(25)36(34-26)18-6-9-37-10-7-18;1-35-8-2-3-20(35)15-38-21-12-18(29)13-22(14-21)39-24-5-4-17(11-23(24)30)26-25-27(31)32-16-33-28(25)36(34-26)19-6-9-37-10-7-19;1-34-10-2-3-21(34)16-37-23-13-19(29)14-24(15-23)38-22-6-4-18(5-7-22)26-25-27(30)31-17-32-28(25)35(33-26)20-8-11-36-12-9-20/h3-6,11-14,17-19,22H,7-10,15-16H2,1-2H3,(H2,32,34,35);2-5,8,11-14,16,18H,6-7,9-10,15H2,1H3,(H2,31,32,33);2-5,8,11-14,16,19H,6-7,9-10,15H2,1H3,(H2,31,32,33);2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H2,30,31,32).

What are the key properties of 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2137.29 g/mol, XLogP of 21.90, 30 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[3-fluoro-4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160971816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).