N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide

C33H43BrN10O2S — CID 164871098

About N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide

N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide (PubChem CID 164871098) has the molecular formula C33H43BrN10O2S and a molecular weight of 723.75 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide
• PubChem CID: 164871098
• Molecular Formula: C33H43BrN10O2S
• Molecular Weight: 723.75 g/mol
• Exact Mass: 722.25
• IUPAC Name: N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)=O)n2)c(OC)cc1N1CCC(N2CCCN(C)CC2)CC1
• InChI: InChI=1S/C33H43BrN10O2S/c1-5-22-19-27(29(46-3)20-28(22)44-15-9-23(10-16-44)43-14-6-13-42(2)17-18-43)39-33-37-21-24(34)32(40-33)38-26-8-7-25-30(36-12-11-35-25)31(26)41-47(4)45/h7-8,11-12,19-21,23,41H,5-6,9-10,13-18H2,1-4H3,(H2,37,38,39,40)
• InChIKey: UTCWGDHMXWSCBS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 123.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide?

The IUPAC name of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide (CID 164871098) is N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide?

The canonical SMILES for N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)=O)n2)c(OC)cc1N1CCC(N2CCCN(C)CC2)CC1.

What is the InChIKey of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide?

The InChIKey is UTCWGDHMXWSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BrN10O2S/c1-5-22-19-27(29(46-3)20-28(22)44-15-9-23(10-16-44)43-14-6-13-42(2)17-18-43)39-33-37-21-24(34)32(40-33)38-26-8-7-25-30(36-12-11-35-25)31(26)41-47(4)45/h7-8,11-12,19-21,23,41H,5-6,9-10,13-18H2,1-4H3,(H2,37,38,39,40).

What are the key properties of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide?

N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide has a molecular weight of 723.75 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfinamide is sourced from PubChem (CID 164871098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).