3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine

C122H113F6N31O4S6 — CID 159106309

About 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine

3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine (PubChem CID 159106309) has the molecular formula C122H113F6N31O4S6 and a molecular weight of 2383.85 g/mol. Its IUPAC name is 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine.

Molecular Properties

• Compound Name: 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine
• PubChem CID: 159106309
• Molecular Formula: C122H113F6N31O4S6
• Molecular Weight: 2383.85 g/mol
• Exact Mass: 2381.78
• IUPAC Name: 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine
• SMILES: CN1CCN(c2ccc(F)c(-c3[nH]nc4nccc(-c5ccsc5)c34)c2)CC1.CN1CCN(c2cccc(Nc3[nH]nc4nccc(-c5ccsc5)c34)c2)CC1.CN1CCN(c2cnc(F)c(-c3[nH]nc4nccc(-c5ccsc5)c34)c2)CC1.FC(F)(F)Oc1ccc(N2CCOCC2)cc1-c1[nH]nc2nccc(-c3ccsc3)c12.Fc1ncc(N2CCOCC2)cc1-c1[nH]nc2nccc(-c3ccsc3)c12.c1cc(Nc2[nH]nc3nccc(-c4ccsc4)c23)cc(N2CCOCC2)c1
• InChI: InChI=1S/C21H17F3N4O2S.C21H20FN5S.C21H22N6S.C20H19FN6S.C20H19N5OS.C19H16FN5OS/c22-21(23,24)30-17-2-1-14(28-6-8-29-9-7-28)11-16(17)19-18-15(13-4-10-31-12-13)3-5-25-20(18)27-26-19;1-26-7-9-27(10-8-26)15-2-3-18(22)17(12-15)20-19-16(14-5-11-28-13-14)4-6-23-21(19)25-24-20;1-26-8-10-27(11-9-26)17-4-2-3-16(13-17)23-21-19-18(15-6-12-28-14-15)5-7-22-20(19)24-25-21;1-26-5-7-27(8-6-26)14-10-16(19(21)23-11-14)18-17-15(13-3-9-28-12-13)2-4-22-20(17)25-24-18;1-2-15(12-16(3-1)25-7-9-26-10-8-25)22-20-18-17(14-5-11-27-13-14)4-6-21-19(18)23-24-20;20-18-15(9-13(10-22-18)25-4-6-26-7-5-25)17-16-14(12-2-8-27-11-12)1-3-21-19(16)24-23-17/h1-5,10-12H,6-9H2,(H,25,26,27);2-6,11-13H,7-10H2,1H3,(H,23,24,25);2-7,12-14H,8-11H2,1H3,(H2,22,23,24,25);2-4,9-12H,5-8H2,1H3,(H,22,24,25);1-6,11-13H,7-10H2,(H2,21,22,23,24);1-3,8-11H,4-7H2,(H,21,23,24)
• InChIKey: KDXVSBVUDIDKLD-UHFFFAOYSA-N
• XLogP: 25.14
• TPSA: 365.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2383.85
LogP ≤ 5	25.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine?

The IUPAC name of 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine (CID 159106309) is 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine.

What is the SMILES notation for 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine?

The canonical SMILES for 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine is CN1CCN(c2ccc(F)c(-c3[nH]nc4nccc(-c5ccsc5)c34)c2)CC1.CN1CCN(c2cccc(Nc3[nH]nc4nccc(-c5ccsc5)c34)c2)CC1.CN1CCN(c2cnc(F)c(-c3[nH]nc4nccc(-c5ccsc5)c34)c2)CC1.FC(F)(F)Oc1ccc(N2CCOCC2)cc1-c1[nH]nc2nccc(-c3ccsc3)c12.Fc1ncc(N2CCOCC2)cc1-c1[nH]nc2nccc(-c3ccsc3)c12.c1cc(Nc2[nH]nc3nccc(-c4ccsc4)c23)cc(N2CCOCC2)c1.

What is the InChIKey of 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine?

The InChIKey is KDXVSBVUDIDKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S.C21H20FN5S.C21H22N6S.C20H19FN6S.C20H19N5OS.C19H16FN5OS/c22-21(23,24)30-17-2-1-14(28-6-8-29-9-7-28)11-16(17)19-18-15(13-4-10-31-12-13)3-5-25-20(18)27-26-19;1-26-7-9-27(10-8-26)15-2-3-18(22)17(12-15)20-19-16(14-5-11-28-13-14)4-6-23-21(19)25-24-20;1-26-8-10-27(11-9-26)17-4-2-3-16(13-17)23-21-19-18(15-6-12-28-14-15)5-7-22-20(19)24-25-21;1-26-5-7-27(8-6-26)14-10-16(19(21)23-11-14)18-17-15(13-3-9-28-12-13)2-4-22-20(17)25-24-18;1-2-15(12-16(3-1)25-7-9-26-10-8-25)22-20-18-17(14-5-11-27-13-14)4-6-21-19(18)23-24-20;20-18-15(9-13(10-22-18)25-4-6-26-7-5-25)17-16-14(12-2-8-27-11-12)1-3-21-19(16)24-23-17/h1-5,10-12H,6-9H2,(H,25,26,27);2-6,11-13H,7-10H2,1H3,(H,23,24,25);2-7,12-14H,8-11H2,1H3,(H2,22,23,24,25);2-4,9-12H,5-8H2,1H3,(H,22,24,25);1-6,11-13H,7-10H2,(H2,21,22,23,24);1-3,8-11H,4-7H2,(H,21,23,24).

What are the key properties of 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine?

3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine has a molecular weight of 2383.85 g/mol, XLogP of 25.14, 21 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine is sourced from PubChem (CID 159106309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).