5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline

C70H89Cl3N18O6S2 — CID 167571716

About 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline

5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline (PubChem CID 167571716) has the molecular formula C70H89Cl3N18O6S2 and a molecular weight of 1449.09 g/mol. Its IUPAC name is 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline
• PubChem CID: 167571716
• Molecular Formula: C70H89Cl3N18O6S2
• Molecular Weight: 1449.09 g/mol
• Exact Mass: 1446.57
• IUPAC Name: 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline
• SMILES: CCc1cc(N)c(OC)cc1N1CCC(N2CC3CCC2CN3C)CC1.CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CC3CCC2CN3C)CC1.CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12
• InChI: InChI=1S/C35H44ClN9O3S.C21H34N4O.C14H11Cl2N5O2S/c1-5-22-16-30(32(48-3)17-31(22)44-14-10-23(11-15-44)45-20-24-6-7-25(45)19-43(24)2)41-35-39-18-27(36)34(42-35)40-28-8-9-29-33(38-13-12-37-29)26(28)21-49(4,46)47;1-4-15-11-19(22)21(26-3)12-20(15)24-9-7-16(8-10-24)25-14-17-5-6-18(25)13-23(17)2;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13/h8-9,12-13,16-18,23-25H,5-7,10-11,14-15,19-21H2,1-4H3,(H2,39,40,41,42);11-12,16-18H,4-10,13-14,22H2,1-3H3;2-6H,7H2,1H3,(H,19,20,21)
• InChIKey: FZLUCKYFXPVJMN-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 271.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.09
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline?

The IUPAC name of 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline (CID 167571716) is 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline.

What is the SMILES notation for 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline?

The canonical SMILES for 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline is CCc1cc(N)c(OC)cc1N1CCC(N2CC3CCC2CN3C)CC1.CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CC3CCC2CN3C)CC1.CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.

What is the InChIKey of 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline?

The InChIKey is FZLUCKYFXPVJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN9O3S.C21H34N4O.C14H11Cl2N5O2S/c1-5-22-16-30(32(48-3)17-31(22)44-14-10-23(11-15-44)45-20-24-6-7-25(45)19-43(24)2)41-35-39-18-27(36)34(42-35)40-28-8-9-29-33(38-13-12-37-29)26(28)21-49(4,46)47;1-4-15-11-19(22)21(26-3)12-20(15)24-9-7-16(8-10-24)25-14-17-5-6-18(25)13-23(17)2;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13/h8-9,12-13,16-18,23-25H,5-7,10-11,14-15,19-21H2,1-4H3,(H2,39,40,41,42);11-12,16-18H,4-10,13-14,22H2,1-3H3;2-6H,7H2,1H3,(H,19,20,21).

What are the key properties of 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline?

5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline has a molecular weight of 1449.09 g/mol, XLogP of 11.02, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline is sourced from PubChem (CID 167571716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).