1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C35H32Br2N10O6S2 — CID 91288379

About 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 91288379) has the molecular formula C35H32Br2N10O6S2 and a molecular weight of 912.65 g/mol. Its IUPAC name is 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 91288379
• Molecular Formula: C35H32Br2N10O6S2
• Molecular Weight: 912.65 g/mol
• Exact Mass: 910.03
• IUPAC Name: 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1ccccc1Nc1ncc(Br)c(Nc2ccccc2NS(=O)(=O)CN(c2ccccc2Nc2nc(Nc3ccccc3O)ncc2Br)S(C)(=O)=O)n1
• InChI: InChI=1S/C35H32Br2N10O6S2/c1-53-31-18-10-7-15-28(31)43-35-39-19-22(36)32(44-35)40-24-11-3-4-12-25(24)46-55(51,52)21-47(54(2,49)50)29-16-8-5-13-26(29)41-33-23(37)20-38-34(45-33)42-27-14-6-9-17-30(27)48/h3-20,46,48H,21H2,1-2H3,(H2,38,41,42,45)(H2,39,40,43,44)
• InChIKey: KFYJNCWYLYVZNI-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 212.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	912.65
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 91288379) is 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1ccccc1Nc1ncc(Br)c(Nc2ccccc2NS(=O)(=O)CN(c2ccccc2Nc2nc(Nc3ccccc3O)ncc2Br)S(C)(=O)=O)n1.

What is the InChIKey of 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is KFYJNCWYLYVZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Br2N10O6S2/c1-53-31-18-10-7-15-28(31)43-35-39-19-22(36)32(44-35)40-24-11-3-4-12-25(24)46-55(51,52)21-47(54(2,49)50)29-16-8-5-13-26(29)41-33-23(37)20-38-34(45-33)42-27-14-6-9-17-30(27)48/h3-20,46,48H,21H2,1-2H3,(H2,38,41,42,45)(H2,39,40,43,44).

What are the key properties of 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 912.65 g/mol, XLogP of 7.65, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 91288379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).