N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C33H44N10O3S — CID 164871093

About N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 164871093) has the molecular formula C33H44N10O3S and a molecular weight of 660.85 g/mol. Its IUPAC name is N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 164871093
• Molecular Formula: C33H44N10O3S
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.33
• IUPAC Name: N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(C)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H44N10O3S/c1-6-23-19-27(29(46-4)20-28(23)43-13-9-24(10-14-43)42-17-15-41(3)16-18-42)38-33-36-21-22(2)32(39-33)37-26-8-7-25-30(35-12-11-34-25)31(26)40-47(5,44)45/h7-8,11-12,19-21,24,40H,6,9-10,13-18H2,1-5H3,(H2,36,37,38,39)
• InChIKey: PITKZKIMHOEDDV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 140.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 164871093) is N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is CCc1cc(Nc2ncc(C)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is PITKZKIMHOEDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N10O3S/c1-6-23-19-27(29(46-4)20-28(23)43-13-9-24(10-14-43)42-17-15-41(3)16-18-42)38-33-36-21-22(2)32(39-33)37-26-8-7-25-30(35-12-11-34-25)31(26)40-47(5,44)45/h7-8,11-12,19-21,24,40H,6,9-10,13-18H2,1-5H3,(H2,36,37,38,39).

What are the key properties of N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 660.85 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 164871093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).