6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C116H85F2N31O3S3 — CID 159193811

About 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 159193811) has the molecular formula C116H85F2N31O3S3 and a molecular weight of 2095.37 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

• Compound Name: 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• PubChem CID: 159193811
• Molecular Formula: C116H85F2N31O3S3
• Molecular Weight: 2095.37 g/mol
• Exact Mass: 2093.66
• IUPAC Name: 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)cc2s1.Cc1ccncc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C31H24N8OS.C30H21FN8OS.C28H19FN8S.C27H21N7O/c1-17-7-3-5-9-22(17)27-21(13-19-8-4-6-10-23(19)36-27)15-39-30-26(29(32)33-16-34-30)28(38-39)20-11-12-24-25(14-20)41-31(37-24)35-18(2)40;1-16(40)35-30-37-23-11-10-18(13-24(23)41-30)27-25-28(32)33-15-34-29(25)39(38-27)14-19-12-17-6-2-5-9-22(17)36-26(19)20-7-3-4-8-21(20)31;29-19-7-3-2-6-18(19)24-17(11-15-5-1-4-8-20(15)34-24)13-37-27-23(26(30)32-14-33-27)25(36-37)16-9-10-21-22(12-16)38-28(31)35-21;1-16-9-10-29-13-21(16)24-19(11-17-5-2-3-8-22(17)32-24)14-34-27-23(26(28)30-15-31-27)25(33-34)18-6-4-7-20(35)12-18/h3-14,16H,15H2,1-2H3,(H2,32,33,34)(H,35,37,40);2-13,15H,14H2,1H3,(H2,32,33,34)(H,35,37,40);1-12,14H,13H2,(H2,31,35)(H2,30,32,33);2-13,15,35H,14H2,1H3,(H2,28,30,31)
• InChIKey: KOKLCFGSKJMOOV-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 486.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.37
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The IUPAC name of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 159193811) is 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

What is the SMILES notation for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The canonical SMILES for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)cc2s1.Cc1ccncc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)cc2s1.

What is the InChIKey of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The InChIKey is KOKLCFGSKJMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8OS.C30H21FN8OS.C28H19FN8S.C27H21N7O/c1-17-7-3-5-9-22(17)27-21(13-19-8-4-6-10-23(19)36-27)15-39-30-26(29(32)33-16-34-30)28(38-39)20-11-12-24-25(14-20)41-31(37-24)35-18(2)40;1-16(40)35-30-37-23-11-10-18(13-24(23)41-30)27-25-28(32)33-15-34-29(25)39(38-27)14-19-12-17-6-2-5-9-22(17)36-26(19)20-7-3-4-8-21(20)31;29-19-7-3-2-6-18(19)24-17(11-15-5-1-4-8-20(15)34-24)13-37-27-23(26(30)32-14-33-27)25(36-37)16-9-10-21-22(12-16)38-28(31)35-21;1-16-9-10-29-13-21(16)24-19(11-17-5-2-3-8-22(17)32-24)14-34-27-23(26(28)30-15-31-27)25(33-34)18-6-4-7-20(35)12-18/h3-14,16H,15H2,1-2H3,(H2,32,33,34)(H,35,37,40);2-13,15H,14H2,1H3,(H2,32,33,34)(H,35,37,40);1-12,14H,13H2,(H2,31,35)(H2,30,32,33);2-13,15,35H,14H2,1H3,(H2,28,30,31).

What are the key properties of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 2095.37 g/mol, XLogP of 22.68, 18 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 159193811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).