3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C113H105F4N23O11S — CID 161032443

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

3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161032443) has the molecular formula C113H105F4N23O11S and a molecular weight of 2069.29 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161032443
• Molecular Formula: C113H105F4N23O11S
• Molecular Weight: 2069.29 g/mol
• Exact Mass: 2067.80
• IUPAC Name: 3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)c(F)c3)c2)s1.Cn1cccc1CCc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4ccccn4)c3)cc1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccnc4)c3)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C29H29FN6O2.2C28H25FN6O3.C28H26FN5O3S/c1-35-12-2-3-22(35)7-4-19-15-21(30)17-25(16-19)38-24-8-5-20(6-9-24)27-26-28(31)32-18-33-29(26)36(34-27)23-10-13-37-14-11-23;29-20-12-23(37-16-18-2-1-9-31-15-18)14-24(13-20)38-22-5-3-19(4-6-22)26-25-27(30)32-17-33-28(25)35(34-26)21-7-10-36-11-8-21;29-19-13-23(37-16-20-3-1-2-10-31-20)15-24(14-19)38-22-6-4-18(5-7-22)26-25-27(30)32-17-33-28(25)35(34-26)21-8-11-36-12-9-21;1-17-5-7-22(38-17)15-36-19-3-2-4-20(13-19)37-21-6-8-23(24(29)14-21)26-25-27(30)31-16-32-28(25)34(33-26)18-9-11-35-12-10-18/h2-3,5-6,8-9,12,15-18,23H,4,7,10-11,13-14H2,1H3,(H2,31,32,33);1-6,9,12-15,17,21H,7-8,10-11,16H2,(H2,30,32,33);1-7,10,13-15,17,21H,8-9,11-12,16H2,(H2,30,32,33);2-8,13-14,16,18H,9-12,15H2,1H3,(H2,30,31,32)
• InChIKey: TZULKPUHUARROU-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 410.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.29
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 161032443) is 3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)c(F)c3)c2)s1.Cn1cccc1CCc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4ccccn4)c3)cc1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccnc4)c3)cc1)nn2C1CCOCC1.

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

The InChIKey is TZULKPUHUARROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2.2C28H25FN6O3.C28H26FN5O3S/c1-35-12-2-3-22(35)7-4-19-15-21(30)17-25(16-19)38-24-8-5-20(6-9-24)27-26-28(31)32-18-33-29(26)36(34-27)23-10-13-37-14-11-23;29-20-12-23(37-16-18-2-1-9-31-15-18)14-24(13-20)38-22-5-3-19(4-6-22)26-25-27(30)32-17-33-28(25)35(34-26)21-7-10-36-11-8-21;29-19-13-23(37-16-20-3-1-2-10-31-20)15-24(14-19)38-22-6-4-18(5-7-22)26-25-27(30)32-17-33-28(25)35(34-26)21-8-11-36-12-9-21;1-17-5-7-22(38-17)15-36-19-3-2-4-20(13-19)37-21-6-8-23(24(29)14-21)26-25-27(30)31-16-32-28(25)34(33-26)18-9-11-35-12-10-18/h2-3,5-6,8-9,12,15-18,23H,4,7,10-11,13-14H2,1H3,(H2,31,32,33);1-6,9,12-15,17,21H,7-8,10-11,16H2,(H2,30,32,33);1-7,10,13-15,17,21H,8-9,11-12,16H2,(H2,30,32,33);2-8,13-14,16,18H,9-12,15H2,1H3,(H2,30,31,32).

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

3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2069.29 g/mol, XLogP of 22.45, 28 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-[2-(1-methylpyrrol-2-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[2-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161032443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).