3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol

C98H75ClF6N26O4 — CID 158041322

About 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol

3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol (PubChem CID 158041322) has the molecular formula C98H75ClF6N26O4 and a molecular weight of 1830.30 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol
• PubChem CID: 158041322
• Molecular Formula: C98H75ClF6N26O4
• Molecular Weight: 1830.30 g/mol
• Exact Mass: 1828.61
• IUPAC Name: 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol
• SMILES: CC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.C[C@@H](O)C#Cc1nn(Cc2cc3ccccc3nc2-c2ccccc2C(F)(F)F)c2ncnc(N)c12.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C26H19F3N6O.C26H18FN7O.C25H24FN7O.C21H14ClFN6O/c1-15(36)10-11-21-22-24(30)31-14-32-25(22)35(34-21)13-17-12-16-6-2-5-9-20(16)33-23(17)18-7-3-4-8-19(18)26(27,28)29;27-19-9-17(10-20(35)11-19)24-22-25(28)30-14-31-26(22)34(33-24)13-18-8-15-4-1-2-6-21(15)32-23(18)16-5-3-7-29-12-16;1-14(2)32(3)24-17(8-15-6-4-5-7-20(15)30-24)12-33-25-21(23(27)28-13-29-25)22(31-33)16-9-18(26)11-19(34)10-16;22-19-13(5-11-3-1-2-4-16(11)27-19)9-29-21-17(20(24)25-10-26-21)18(28-29)12-6-14(23)8-15(30)7-12/h2-9,12,14-15,36H,13H2,1H3,(H2,30,31,32);1-12,14,35H,13H2,(H2,28,30,31);4-11,13-14,34H,12H2,1-3H3,(H2,27,28,29);1-8,10,30H,9H2,(H2,24,25,26)/t15-;;;/m1.../s1
• InChIKey: FIJRKKWGVFNQAX-HKPSJHCMSA-N
• XLogP: 17.53
• TPSA: 427.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.30
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?

The IUPAC name of 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol (CID 158041322) is 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol.

What is the SMILES notation for 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?

The canonical SMILES for 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol is CC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.C[C@@H](O)C#Cc1nn(Cc2cc3ccccc3nc2-c2ccccc2C(F)(F)F)c2ncnc(N)c12.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1Cl.

What is the InChIKey of 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?

The InChIKey is FIJRKKWGVFNQAX-HKPSJHCMSA-N. The full InChI is InChI=1S/C26H19F3N6O.C26H18FN7O.C25H24FN7O.C21H14ClFN6O/c1-15(36)10-11-21-22-24(30)31-14-32-25(22)35(34-21)13-17-12-16-6-2-5-9-20(16)33-23(17)18-7-3-4-8-19(18)26(27,28)29;27-19-9-17(10-20(35)11-19)24-22-25(28)30-14-31-26(22)34(33-24)13-18-8-15-4-1-2-6-21(15)32-23(18)16-5-3-7-29-12-16;1-14(2)32(3)24-17(8-15-6-4-5-7-20(15)30-24)12-33-25-21(23(27)28-13-29-25)22(31-33)16-9-18(26)11-19(34)10-16;22-19-13(5-11-3-1-2-4-16(11)27-19)9-29-21-17(20(24)25-10-26-21)18(28-29)12-6-14(23)8-15(30)7-12/h2-9,12,14-15,36H,13H2,1H3,(H2,30,31,32);1-12,14,35H,13H2,(H2,28,30,31);4-11,13-14,34H,12H2,1-3H3,(H2,27,28,29);1-8,10,30H,9H2,(H2,24,25,26)/t15-;;;/m1.../s1.

What are the key properties of 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?

3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol has a molecular weight of 1830.30 g/mol, XLogP of 17.53, 15 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[(2-chloroquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]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]-5-fluorophenol;(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol is sourced from PubChem (CID 158041322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).