4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C₄₇H₅₂Br₂N₁₂O₄S₂ — CID 158004778

About 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 158004778) has the molecular formula C₄₇H₅₂Br₂N₁₂O₄S₂ and a molecular weight of 1072.95 g/mol. Its IUPAC name is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
• PubChem CID: 158004778
• Molecular Formula: C₄₇H₅₂Br₂N₁₂O₄S₂
• Molecular Weight: 1072.95 g/mol
• Exact Mass: 1070.20
• IUPAC Name: 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
• SMILES: CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.CN(C)CCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C25H29BrN6O2S.C22H23BrN6O2S/c1-25(2,17-31(3)4)16-28-35(33,34)20-12-10-19(11-13-20)29-23-14-22(18-8-6-5-7-9-18)30-24-21(26)15-27-32(23)24;1-28(2)13-12-25-32(30,31)18-10-8-17(9-11-18)26-21-14-20(16-6-4-3-5-7-16)27-22-19(23)15-24-29(21)22/h5-15,28-29H,16-17H2,1-4H3;3-11,14-15,25-26H,12-13H2,1-2H3
• InChIKey: FEDRWUGGGBKWQK-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 183.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.95
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?

The IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 158004778) is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?

The canonical SMILES for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.CN(C)CCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.

What is the InChIKey of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?

The InChIKey is FEDRWUGGGBKWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN6O2S.C22H23BrN6O2S/c1-25(2,17-31(3)4)16-28-35(33,34)20-12-10-19(11-13-20)29-23-14-22(18-8-6-5-7-9-18)30-24-21(26)15-27-32(23)24;1-28(2)13-12-25-32(30,31)18-10-8-17(9-11-18)26-21-14-20(16-6-4-3-5-7-16)27-22-19(23)15-24-29(21)22/h5-15,28-29H,16-17H2,1-4H3;3-11,14-15,25-26H,12-13H2,1-2H3.

What are the key properties of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 1072.95 g/mol, XLogP of 8.51, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 158004778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158004778 — identifiers, structure, computed properties (public domain)

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