N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C34H43ClN10O3S — CID 165394699

About N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 165394699) has the molecular formula C34H43ClN10O3S and a molecular weight of 707.31 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 165394699
• Molecular Formula: C34H43ClN10O3S
• Molecular Weight: 707.31 g/mol
• Exact Mass: 706.29
• IUPAC Name: N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CC3CCC2CN3C)CC1
• InChI: InChI=1S/C34H43ClN10O3S/c1-5-21-16-28(30(48-3)17-29(21)44-14-10-22(11-15-44)45-20-23-6-7-24(45)19-43(23)2)40-34-38-18-25(35)33(41-34)39-27-9-8-26-31(37-13-12-36-26)32(27)42-49(4,46)47/h8-9,12-13,16-18,22-24,42H,5-7,10-11,14-15,19-20H2,1-4H3,(H2,38,39,40,41)
• InChIKey: VGCHQLVUZBUGLI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 140.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.31
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 165394699) is N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CC3CCC2CN3C)CC1.

What is the InChIKey of N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is VGCHQLVUZBUGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN10O3S/c1-5-21-16-28(30(48-3)17-29(21)44-14-10-22(11-15-44)45-20-23-6-7-24(45)19-43(23)2)40-34-38-18-25(35)33(41-34)39-27-9-8-26-31(37-13-12-36-26)32(27)42-49(4,46)47/h8-9,12-13,16-18,22-24,42H,5-7,10-11,14-15,19-20H2,1-4H3,(H2,38,39,40,41).

What are the key properties of N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 707.31 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 165394699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).