2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C₁₀₂H₉₂Br₅F₃N₃₀O₁₁S₄ — CID 161324411

About 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 161324411) has the molecular formula C₁₀₂H₉₂Br₅F₃N₃₀O₁₁S₄ and a molecular weight of 2498.84 g/mol. Its IUPAC name is 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 161324411
• Molecular Formula: C₁₀₂H₉₂Br₅F₃N₃₀O₁₁S₄
• Molecular Weight: 2498.84 g/mol
• Exact Mass: 2492.23
• IUPAC Name: 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CCS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.Nc1c(Br)c(C2CCN(C(=O)C(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCN(S(=O)(=O)C(F)(F)F)C2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C21H17BrN6O3.C21H21BrN6O2S.C20H16BrF3N6O2S.2C20H19BrN6O2S/c22-16-17(12-5-6-27(10-12)20(29)21(30)31)26-19-14(9-25-28(19)18(16)23)13-7-11-3-1-2-4-15(11)24-8-13;1-2-31(29,30)27-8-7-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-3-4-6-17(13)24-10-15;21-16-17(12-5-6-29(10-12)33(31,32)20(22,23)24)28-19-14(9-27-30(19)18(16)25)13-7-11-3-1-2-4-15(11)26-8-13;2*1-30(28,29)26-7-6-13(11-26)18-17(21)19(22)27-20(25-18)15(10-24-27)14-8-12-4-2-3-5-16(12)23-9-14/h1-4,7-9,12H,5-6,10,23H2,(H,30,31);3-6,9-11,14H,2,7-8,12,23H2,1H3;1-4,7-9,12H,5-6,10,25H2;2*2-5,8-10,13H,6-7,11,22H2,1H3
• InChIKey: VKOPPXUAMVICFG-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 552.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 15
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2498.84
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 161324411) is 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CCS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.Nc1c(Br)c(C2CCN(C(=O)C(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCN(S(=O)(=O)C(F)(F)F)C2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is VKOPPXUAMVICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O3.C21H21BrN6O2S.C20H16BrF3N6O2S.2C20H19BrN6O2S/c22-16-17(12-5-6-27(10-12)20(29)21(30)31)26-19-14(9-25-28(19)18(16)23)13-7-11-3-1-2-4-15(11)24-8-13;1-2-31(29,30)27-8-7-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-3-4-6-17(13)24-10-15;21-16-17(12-5-6-29(10-12)33(31,32)20(22,23)24)28-19-14(9-27-30(19)18(16)25)13-7-11-3-1-2-4-15(11)26-8-13;2*1-30(28,29)26-7-6-13(11-26)18-17(21)19(22)27-20(25-18)15(10-24-27)14-8-12-4-2-3-5-16(12)23-9-14/h1-4,7-9,12H,5-6,10,23H2,(H,30,31);3-6,9-11,14H,2,7-8,12,23H2,1H3;1-4,7-9,12H,5-6,10,25H2;2*2-5,8-10,13H,6-7,11,22H2,1H3.

What are the key properties of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2498.84 g/mol, XLogP of 16.12, 15 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]-2-oxoacetic acid;6-bromo-5-(1-ethylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-bromo-3-quinolin-3-yl-5-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 161324411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161324411 — identifiers, structure, computed properties (public domain)

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