3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C26H34BrN7O2S — CID 118280079

About 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 118280079) has the molecular formula C26H34BrN7O2S and a molecular weight of 588.58 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 118280079
• Molecular Formula: C26H34BrN7O2S
• Molecular Weight: 588.58 g/mol
• Exact Mass: 587.17
• IUPAC Name: 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(Br)cc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H34BrN7O2S/c1-18-17-28-25(30-20-6-8-22(9-7-20)34-12-10-33(5)11-13-34)31-24(18)29-21-14-19(27)15-23(16-21)37(35,36)32-26(2,3)4/h6-9,14-17,32H,10-13H2,1-5H3,(H2,28,29,30,31)
• InChIKey: GBXSMNBUPCMGFT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 118280079) is 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(Br)cc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is GBXSMNBUPCMGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN7O2S/c1-18-17-28-25(30-20-6-8-22(9-7-20)34-12-10-33(5)11-13-34)31-24(18)29-21-14-19(27)15-23(16-21)37(35,36)32-26(2,3)4/h6-9,14-17,32H,10-13H2,1-5H3,(H2,28,29,30,31).

What are the key properties of 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 588.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118280079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).