N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C50H59IN13O6S2- — CID 143939156

About N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 143939156) has the molecular formula C50H59IN13O6S2- and a molecular weight of 1129.14 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 143939156
• Molecular Formula: C50H59IN13O6S2-
• Molecular Weight: 1129.14 g/mol
• Exact Mass: 1128.32
• IUPAC Name: N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(CN([O-])CCOC(CI)CC(C)(C)NS(=O)(=O)c3cccc(Nc4nc(Nc5ccc(-n6cccn6)cc5)ncc4C)c3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C50H59IN13O6S2/c1-34-31-52-47(59-45(34)55-39-11-8-13-43(27-39)71(66,67)61-49(3,4)5)57-37-17-15-36(16-18-37)33-63(65)25-26-70-42(30-51)29-50(6,7)62-72(68,69)44-14-9-12-40(28-44)56-46-35(2)32-53-48(60-46)58-38-19-21-41(22-20-38)64-24-10-23-54-64/h8-24,27-28,31-32,42,61-62H,25-26,29-30,33H2,1-7H3,(H2,52,55,57,59)(H2,53,56,58,60)/q-1
• InChIKey: ACUFHPFMNOYAKY-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 245.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.14
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 143939156) is N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(CN([O-])CCOC(CI)CC(C)(C)NS(=O)(=O)c3cccc(Nc4nc(Nc5ccc(-n6cccn6)cc5)ncc4C)c3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is ACUFHPFMNOYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59IN13O6S2/c1-34-31-52-47(59-45(34)55-39-11-8-13-43(27-39)71(66,67)61-49(3,4)5)57-37-17-15-36(16-18-37)33-63(65)25-26-70-42(30-51)29-50(6,7)62-72(68,69)44-14-9-12-40(28-44)56-46-35(2)32-53-48(60-46)58-38-19-21-41(22-20-38)64-24-10-23-54-64/h8-24,27-28,31-32,42,61-62H,25-26,29-30,33H2,1-7H3,(H2,52,55,57,59)(H2,53,56,58,60)/q-1.

What are the key properties of N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 1129.14 g/mol, XLogP of 9.39, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[2-[4-[[2-[1-iodo-4-methyl-4-[[3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]sulfonylamino]pentan-2-yl]oxyethyl-oxidoamino]methyl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 143939156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).