(2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C111H104F2N28O4 — CID 161246923

About (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

(2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 161246923) has the molecular formula C111H104F2N28O4 and a molecular weight of 1932.24 g/mol. Its IUPAC name is (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

• Compound Name: (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• PubChem CID: 161246923
• Molecular Formula: C111H104F2N28O4
• Molecular Weight: 1932.24 g/mol
• Exact Mass: 1930.88
• IUPAC Name: (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• SMILES: CC(c1cc2ccccc2nc1-c1ccccc1)n1nc(C#C[C@@H](C)O)c2c(N)ncnc21.CNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N(C)CCN1CCCCC1.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CCCN1CCCCC1.Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1
• InChI: InChI=1S/C30H33FN8O.C29H30FN7O.C26H19N7O.C26H22N6O/c1-32-28-26-27(21-15-23(31)17-24(40)16-21)36-39(30(26)34-19-33-28)18-22-14-20-8-4-5-9-25(20)35-29(22)37(2)12-13-38-10-6-3-7-11-38;30-22-14-20(15-23(38)16-22)27-26-28(31)32-18-33-29(26)37(35-27)17-21-13-19-7-2-3-8-24(19)34-25(21)9-6-12-36-10-4-1-5-11-36;27-25-22-24(17-6-3-8-20(34)12-17)32-33(26(22)30-15-29-25)14-19-11-16-5-1-2-9-21(16)31-23(19)18-7-4-10-28-13-18;1-16(33)12-13-22-23-25(27)28-15-29-26(23)32(31-22)17(2)20-14-19-10-6-7-11-21(19)30-24(20)18-8-4-3-5-9-18/h4-5,8-9,14-17,19,40H,3,6-7,10-13,18H2,1-2H3,(H,32,33,34);2-3,7-8,13-16,18,38H,1,4-6,9-12,17H2,(H2,31,32,33);1-13,15,34H,14H2,(H2,27,29,30);3-11,14-17,33H,1-2H3,(H2,27,28,29)/t;;;16-,17?/m...1/s1
• InChIKey: VATJMXZVDHINPL-ZDARSPTKSA-N
• XLogP: 18.24
• TPSA: 419.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.24
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The IUPAC name of (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 161246923) is (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

What is the SMILES notation for (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The canonical SMILES for (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CC(c1cc2ccccc2nc1-c1ccccc1)n1nc(C#C[C@@H](C)O)c2c(N)ncnc21.CNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N(C)CCN1CCCCC1.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CCCN1CCCCC1.Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1.

What is the InChIKey of (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The InChIKey is VATJMXZVDHINPL-ZDARSPTKSA-N. The full InChI is InChI=1S/C30H33FN8O.C29H30FN7O.C26H19N7O.C26H22N6O/c1-32-28-26-27(21-15-23(31)17-24(40)16-21)36-39(30(26)34-19-33-28)18-22-14-20-8-4-5-9-25(20)35-29(22)37(2)12-13-38-10-6-3-7-11-38;30-22-14-20(15-23(38)16-22)27-26-28(31)32-18-33-29(26)37(35-27)17-21-13-19-7-2-3-8-24(19)34-25(21)9-6-12-36-10-4-1-5-11-36;27-25-22-24(17-6-3-8-20(34)12-17)32-33(26(22)30-15-29-25)14-19-11-16-5-1-2-9-21(16)31-23(19)18-7-4-10-28-13-18;1-16(33)12-13-22-23-25(27)28-15-29-26(23)32(31-22)17(2)20-14-19-10-6-7-11-21(19)30-24(20)18-8-4-3-5-9-18/h4-5,8-9,14-17,19,40H,3,6-7,10-13,18H2,1-2H3,(H,32,33,34);2-3,7-8,13-16,18,38H,1,4-6,9-12,17H2,(H2,31,32,33);1-13,15,34H,14H2,(H2,27,29,30);3-11,14-17,33H,1-2H3,(H2,27,28,29)/t;;;16-,17?/m...1/s1.

What are the key properties of (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

(2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 1932.24 g/mol, XLogP of 18.24, 22 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-amino-1-[1-(2-phenylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol;3-[4-amino-1-[[2-(3-piperidin-1-ylpropyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-piperidin-1-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 161246923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).