3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C106H93FN32O4S2 — CID 157216683

About 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 157216683) has the molecular formula C106H93FN32O4S2 and a molecular weight of 1962.26 g/mol. Its IUPAC name is 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 157216683
• Molecular Formula: C106H93FN32O4S2
• Molecular Weight: 1962.26 g/mol
• Exact Mass: 1960.75
• IUPAC Name: 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4OC(C)C)c4ncnc(N)c34)cc2s1.CC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21.CC(C)Oc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)[nH]c3c2)c2c(N)ncnc21
• InChI: InChI=1S/C29H23N9.C27H24N8O2S.C26H25N9S.C24H21FN6O2/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-38-28-24(27(30)32-15-33-28)26(37-38)18-10-11-22-23(13-18)36-29(31)35-22;1-14(2)37-26-18(10-16-6-4-5-7-19(16)32-26)12-35-25-22(24(28)29-13-30-25)23(34-35)17-8-9-20-21(11-17)38-27(33-20)31-15(3)36;1-14(2)34(3)24-17(10-15-6-4-5-7-18(15)31-24)12-35-25-21(23(27)29-13-30-25)22(33-35)16-8-9-19-20(11-16)36-26(28)32-19;1-13(2)33-24-16(7-14-5-3-4-6-19(14)29-24)11-31-23-20(22(26)27-12-28-23)21(30-31)15-8-17(25)10-18(32)9-15/h2-13,15H,14H2,1H3,(H2,30,32,33)(H3,31,35,36);4-11,13-14H,12H2,1-3H3,(H2,28,29,30)(H,31,33,36);4-11,13-14H,12H2,1-3H3,(H2,28,32)(H2,27,29,30);3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28)
• InChIKey: ASMROTTUTWKBDS-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 507.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.26
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 157216683) is 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

What is the SMILES notation for 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4OC(C)C)c4ncnc(N)c34)cc2s1.CC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21.CC(C)Oc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)[nH]c3c2)c2c(N)ncnc21.

What is the InChIKey of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is ASMROTTUTWKBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N9.C27H24N8O2S.C26H25N9S.C24H21FN6O2/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-38-28-24(27(30)32-15-33-28)26(37-38)18-10-11-22-23(13-18)36-29(31)35-22;1-14(2)37-26-18(10-16-6-4-5-7-19(16)32-26)12-35-25-22(24(28)29-13-30-25)23(34-35)17-8-9-20-21(11-17)38-27(33-20)31-15(3)36;1-14(2)34(3)24-17(10-15-6-4-5-7-18(15)31-24)12-35-25-21(23(27)29-13-30-25)22(33-35)16-8-9-19-20(11-16)36-26(28)32-19;1-13(2)33-24-16(7-14-5-3-4-6-19(14)29-24)11-31-23-20(22(26)27-12-28-23)21(30-31)15-8-17(25)10-18(32)9-15/h2-13,15H,14H2,1H3,(H2,30,32,33)(H3,31,35,36);4-11,13-14H,12H2,1-3H3,(H2,28,29,30)(H,31,33,36);4-11,13-14H,12H2,1-3H3,(H2,28,32)(H2,27,29,30);3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28).

What are the key properties of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 1962.26 g/mol, XLogP of 19.15, 20 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 157216683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).