6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine

C₈₃H₇₈Br₂ClF₄N₂₃O₂ — CID 158212226

About 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine

6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine (PubChem CID 158212226) has the molecular formula C₈₃H₇₈Br₂ClF₄N₂₃O₂ and a molecular weight of 1700.95 g/mol. Its IUPAC name is 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine.

Molecular Properties

• Compound Name: 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine
• PubChem CID: 158212226
• Molecular Formula: C₈₃H₇₈Br₂ClF₄N₂₃O₂
• Molecular Weight: 1700.95 g/mol
• Exact Mass: 1697.47
• IUPAC Name: 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine
• SMILES: COc1ccc(Cn2nc(N)c3nccnc32)cc1.COc1ccc(Cn2nc(Nc3ccc4c(N5CC[C@@H](F)C5)nccc4c3)c3nccnc32)cc1.Clc1nccc2cc(Br)ccc12.F[C@@H]1CCN(c2nccc3cc(Br)ccc23)C1.F[C@@H]1CCN(c2nccc3cc(Nc4[nH]nc5nccnc45)ccc23)C1.F[C@@H]1CCNC1
• InChI: InChI=1S/C26H24FN7O.C18H16FN7.C13H12BrFN2.C13H13N5O.C9H5BrClN.C4H8FN/c1-35-21-5-2-17(3-6-21)15-34-26-23(28-11-12-30-26)24(32-34)31-20-4-7-22-18(14-20)8-10-29-25(22)33-13-9-19(27)16-33;19-12-4-8-26(10-12)18-14-2-1-13(9-11(14)3-5-22-18)23-17-15-16(24-25-17)21-7-6-20-15;14-10-1-2-12-9(7-10)3-5-16-13(12)17-6-4-11(15)8-17;1-19-10-4-2-9(3-5-10)8-18-13-11(12(14)17-18)15-6-7-16-13;10-7-1-2-8-6(5-7)3-4-12-9(8)11;5-4-1-2-6-3-4/h2-8,10-12,14,19H,9,13,15-16H2,1H3,(H,31,32);1-3,5-7,9,12H,4,8,10H2,(H2,21,23,24,25);1-3,5,7,11H,4,6,8H2;2-7H,8H2,1H3,(H2,14,17);1-5H;4,6H,1-3H2/t19-;12-;11-;;;4-/m111..1/s1
• InChIKey: GCFHVCYAUZTPMU-ADZRNILQSA-N
• XLogP: 16.90
• TPSA: 283.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.95
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine?

The IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine (CID 158212226) is 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine.

What is the SMILES notation for 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine?

The canonical SMILES for 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine is COc1ccc(Cn2nc(N)c3nccnc32)cc1.COc1ccc(Cn2nc(Nc3ccc4c(N5CC[C@@H](F)C5)nccc4c3)c3nccnc32)cc1.Clc1nccc2cc(Br)ccc12.F[C@@H]1CCN(c2nccc3cc(Br)ccc23)C1.F[C@@H]1CCN(c2nccc3cc(Nc4[nH]nc5nccnc45)ccc23)C1.F[C@@H]1CCNC1.

What is the InChIKey of 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine?

The InChIKey is GCFHVCYAUZTPMU-ADZRNILQSA-N. The full InChI is InChI=1S/C26H24FN7O.C18H16FN7.C13H12BrFN2.C13H13N5O.C9H5BrClN.C4H8FN/c1-35-21-5-2-17(3-6-21)15-34-26-23(28-11-12-30-26)24(32-34)31-20-4-7-22-18(14-20)8-10-29-25(22)33-13-9-19(27)16-33;19-12-4-8-26(10-12)18-14-2-1-13(9-11(14)3-5-22-18)23-17-15-16(24-25-17)21-7-6-20-15;14-10-1-2-12-9(7-10)3-5-16-13(12)17-6-4-11(15)8-17;1-19-10-4-2-9(3-5-10)8-18-13-11(12(14)17-18)15-6-7-16-13;10-7-1-2-8-6(5-7)3-4-12-9(8)11;5-4-1-2-6-3-4/h2-8,10-12,14,19H,9,13,15-16H2,1H3,(H,31,32);1-3,5-7,9,12H,4,8,10H2,(H2,21,23,24,25);1-3,5,7,11H,4,6,8H2;2-7H,8H2,1H3,(H2,14,17);1-5H;4,6H,1-3H2/t19-;12-;11-;;;4-/m111..1/s1.

What are the key properties of 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine?

6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine has a molecular weight of 1700.95 g/mol, XLogP of 16.90, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-chloroisoquinoline;6-bromo-1-[(3R)-3-fluoropyrrolidin-1-yl]isoquinoline;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine;1-[(3R)-3-fluoropyrrolidin-1-yl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 158212226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158212226 — identifiers, structure, computed properties (public domain)

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