3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C41H38Br3N11O3S — CID 157088524

About 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 157088524) has the molecular formula C41H38Br3N11O3S and a molecular weight of 1004.61 g/mol. Its IUPAC name is 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
• PubChem CID: 157088524
• Molecular Formula: C41H38Br3N11O3S
• Molecular Weight: 1004.61 g/mol
• Exact Mass: 1001.04
• IUPAC Name: 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
• SMILES: CN(C)CCNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.[O-][n+]1cccc(CNc2cc(-c3ccccc3Br)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C23H25BrN6O2S.C18H13Br2N5O/c1-29(2)13-12-27-33(31,32)19-10-8-17(9-11-19)15-25-22-14-21(18-6-4-3-5-7-18)28-23-20(24)16-26-30(22)23;19-14-6-2-1-5-13(14)16-8-17(25-18(23-16)15(20)10-22-25)21-9-12-4-3-7-24(26)11-12/h3-11,14,16,25,27H,12-13,15H2,1-2H3;1-8,10-11,21H,9H2
• InChIKey: AEJNHQKVPKTFHF-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 160.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.61
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 157088524) is 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

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

The canonical SMILES for 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.[O-][n+]1cccc(CNc2cc(-c3ccccc3Br)nc3c(Br)cnn23)c1.

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

The InChIKey is AEJNHQKVPKTFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O2S.C18H13Br2N5O/c1-29(2)13-12-27-33(31,32)19-10-8-17(9-11-19)15-25-22-14-21(18-6-4-3-5-7-18)28-23-20(24)16-26-30(22)23;19-14-6-2-1-5-13(14)16-8-17(25-18(23-16)15(20)10-22-25)21-9-12-4-3-7-24(26)11-12/h3-11,14,16,25,27H,12-13,15H2,1-2H3;1-8,10-11,21H,9H2.

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

3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 1004.61 g/mol, XLogP of 7.78, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 157088524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).