N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C35H41F3N10O3S2 — CID 169278089

About N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278089) has the molecular formula C35H41F3N10O3S2 and a molecular weight of 770.91 g/mol. Its IUPAC name is N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169278089
• Molecular Formula: C35H41F3N10O3S2
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.28
• IUPAC Name: N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: CCc1cc(Nc2nc(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)c3ccsc3n2)c(OC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H41F3N10O3S2/c1-5-22-20-27(29(51-35(36,37)38)21-28(22)48-13-8-23(9-14-48)47-17-15-45(2)16-18-47)42-34-43-32(24-10-19-52-33(24)44-34)41-26-7-6-25-30(40-12-11-39-25)31(26)46(3)53(4,49)50/h6-7,10-12,19-21,23H,5,8-9,13-18H2,1-4H3,(H2,41,42,43,44)
• InChIKey: OYUKPKVJVIMIOY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278089) is N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is CCc1cc(Nc2nc(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)c3ccsc3n2)c(OC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is OYUKPKVJVIMIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N10O3S2/c1-5-22-20-27(29(51-35(36,37)38)21-28(22)48-13-8-23(9-14-48)47-17-15-45(2)16-18-47)42-34-43-32(24-10-19-52-33(24)44-34)41-26-7-6-25-30(40-12-11-39-25)31(26)46(3)53(4,49)50/h6-7,10-12,19-21,23H,5,8-9,13-18H2,1-4H3,(H2,41,42,43,44).

What are the key properties of N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 770.91 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[5-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).