2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C26H36FN7O3S — CID 58235573

About 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 58235573) has the molecular formula C26H36FN7O3S and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
• PubChem CID: 58235573
• Molecular Formula: C26H36FN7O3S
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
• SMILES: CCOc1cc(NCC(C)(C)CN(C)C)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1
• InChI: InChI=1S/C26H36FN7O3S/c1-7-37-22-14-18(30-16-26(2,3)17-34(5)6)12-13-20(22)32-25-29-15-19(27)24(33-25)31-21-10-8-9-11-23(21)38(35,36)28-4/h8-15,28,30H,7,16-17H2,1-6H3,(H2,29,31,32,33)
• InChIKey: BDBFVCHZQYJNNG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The IUPAC name of 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 58235573) is 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

What is the SMILES notation for 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The canonical SMILES for 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(NCC(C)(C)CN(C)C)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1.

What is the InChIKey of 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The InChIKey is BDBFVCHZQYJNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN7O3S/c1-7-37-22-14-18(30-16-26(2,3)17-34(5)6)12-13-20(22)32-25-29-15-19(27)24(33-25)31-21-10-8-9-11-23(21)38(35,36)28-4/h8-15,28,30H,7,16-17H2,1-6H3,(H2,29,31,32,33).

What are the key properties of 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 545.69 g/mol, XLogP of 4.41, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58235573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).