3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C86H85F2N17O9S3 — CID 160997204

About 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160997204) has the molecular formula C86H85F2N17O9S3 and a molecular weight of 1634.93 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160997204
• Molecular Formula: C86H85F2N17O9S3
• Molecular Weight: 1634.93 g/mol
• Exact Mass: 1633.58
• IUPAC Name: 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cccs4)c3)cc1)nn2CCCN1CCOCC1
• InChI: InChI=1S/C29H29FN6O3S.C29H30N6O3S.C28H26FN5O3S/c1-19-2-7-25(40-19)17-38-23-14-21(30)15-24(16-23)39-22-5-3-20(4-6-22)27-26-28(31)32-18-33-29(26)36(34-27)9-8-35-10-12-37-13-11-35;30-28-26-27(33-35(29(26)32-20-31-28)12-3-11-34-13-15-36-16-14-34)21-7-9-22(10-8-21)38-24-5-1-4-23(18-24)37-19-25-6-2-17-39-25;1-17-2-7-24(38-17)15-36-22-12-19(29)13-23(14-22)37-21-5-3-18(4-6-21)26-25-27(30)31-16-32-28(25)34(33-26)20-8-10-35-11-9-20/h2-7,14-16,18H,8-13,17H2,1H3,(H2,31,32,33);1-2,4-10,17-18,20H,3,11-16,19H2,(H2,30,31,32);2-7,12-14,16,20H,8-11,15H2,1H3,(H2,30,31,32)
• InChIKey: TVKDZUZMZCRLTG-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 298.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.93
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 160997204) is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cccs4)c3)cc1)nn2CCCN1CCOCC1.

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

The InChIKey is TVKDZUZMZCRLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3S.C29H30N6O3S.C28H26FN5O3S/c1-19-2-7-25(40-19)17-38-23-14-21(30)15-24(16-23)39-22-5-3-20(4-6-22)27-26-28(31)32-18-33-29(26)36(34-27)9-8-35-10-12-37-13-11-35;30-28-26-27(33-35(29(26)32-20-31-28)12-3-11-34-13-15-36-16-14-34)21-7-9-22(10-8-21)38-24-5-1-4-23(18-24)37-19-25-6-2-17-39-25;1-17-2-7-24(38-17)15-36-22-12-19(29)13-23(14-22)37-21-5-3-18(4-6-21)26-25-27(30)31-16-32-28(25)34(33-26)20-8-10-35-11-9-20/h2-7,14-16,18H,8-13,17H2,1H3,(H2,31,32,33);1-2,4-10,17-18,20H,3,11-16,19H2,(H2,30,31,32);2-7,12-14,16,20H,8-11,15H2,1H3,(H2,30,31,32).

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

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1634.93 g/mol, XLogP of 16.83, 26 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-morpholin-4-ylpropyl)-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).