4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

C₄₂H₄₁BrN₁₀O₄S₂ — CID 158614250

About 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (PubChem CID 158614250) has the molecular formula C₄₂H₄₁BrN₁₀O₄S₂ and a molecular weight of 893.89 g/mol. Its IUPAC name is 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
• PubChem CID: 158614250
• Molecular Formula: C₄₂H₄₁BrN₁₀O₄S₂
• Molecular Weight: 893.89 g/mol
• Exact Mass: 892.19
• IUPAC Name: 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
• SMILES: Cc1cc2nc(-c3ccccc3)cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n2n1.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(-c3ccccc3)nc2c1Br
• InChI: InChI=1S/C21H20BrN5O2S.C21H21N5O2S/c1-14-20(22)21-24-18(15-7-5-4-6-8-15)13-19(27(21)25-14)23-16-9-11-17(12-10-16)30(28,29)26(2)3;1-15-13-20-23-19(16-7-5-4-6-8-16)14-21(26(20)24-15)22-17-9-11-18(12-10-17)29(27,28)25(2)3/h4-13,23H,1-3H3;4-14,22H,1-3H3
• InChIKey: HXEVECIULWDPQU-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 159.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.89
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (CID 158614250) is 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

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

The canonical SMILES for 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is Cc1cc2nc(-c3ccccc3)cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n2n1.Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(-c3ccccc3)nc2c1Br.

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

The InChIKey is HXEVECIULWDPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2S.C21H21N5O2S/c1-14-20(22)21-24-18(15-7-5-4-6-8-15)13-19(27(21)25-14)23-16-9-11-17(12-10-16)30(28,29)26(2)3;1-15-13-20-23-19(16-7-5-4-6-8-16)14-21(26(20)24-15)22-17-9-11-18(12-10-17)29(27,28)25(2)3/h4-13,23H,1-3H3;4-14,22H,1-3H3.

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

4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide has a molecular weight of 893.89 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is sourced from PubChem (CID 158614250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158614250 — identifiers, structure, computed properties (public domain)

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