6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide

C52H60N6O7S — CID 158154049

About 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide

6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide (PubChem CID 158154049) has the molecular formula C52H60N6O7S and a molecular weight of 913.15 g/mol. Its IUPAC name is 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide
• PubChem CID: 158154049
• Molecular Formula: C52H60N6O7S
• Molecular Weight: 913.15 g/mol
• Exact Mass: 912.42
• IUPAC Name: 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide
• SMILES: C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C52H60N6O7S/c1-35-12-9-16-45(46(59)28-35)58-32-44-43(50(58)61)15-11-17-47(44)65-33-38-21-19-37(20-22-38)31-53-48(60)18-7-6-8-27-64-41-25-23-39(24-26-41)56-51-54-30-36(2)49(57-51)55-40-13-10-14-42(29-40)66(62,63)34-52(3,4)5/h10-11,13-15,17,19-26,29-30,45H,1,6-9,12,16,18,27-28,31-34H2,2-5H3,(H,53,60)(H2,54,55,56,57)/t45-/m0/s1
• InChIKey: VZSPJBFWGKSKEK-GWHBCOKCSA-N
• XLogP: 9.95
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.15
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide (CID 158154049) is 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide is C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide?

The InChIKey is VZSPJBFWGKSKEK-GWHBCOKCSA-N. The full InChI is InChI=1S/C52H60N6O7S/c1-35-12-9-16-45(46(59)28-35)58-32-44-43(50(58)61)15-11-17-47(44)65-33-38-21-19-37(20-22-38)31-53-48(60)18-7-6-8-27-64-41-25-23-39(24-26-41)56-51-54-30-36(2)49(57-51)55-40-13-10-14-42(29-40)66(62,63)34-52(3,4)5/h10-11,13-15,17,19-26,29-30,45H,1,6-9,12,16,18,27-28,31-34H2,2-5H3,(H,53,60)(H2,54,55,56,57)/t45-/m0/s1.

What are the key properties of 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide?

6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide has a molecular weight of 913.15 g/mol, XLogP of 9.95, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 158154049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).