5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

C65H83Cl3N18O6S2 — CID 167568052

About 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (PubChem CID 167568052) has the molecular formula C65H83Cl3N18O6S2 and a molecular weight of 1382.99 g/mol. Its IUPAC name is 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline.

Molecular Properties

• Compound Name: 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
• PubChem CID: 167568052
• Molecular Formula: C65H83Cl3N18O6S2
• Molecular Weight: 1382.99 g/mol
• Exact Mass: 1380.52
• IUPAC Name: 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
• SMILES: CCS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.CCS(=O)(=O)Cc1c(Nc2nc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)ccc2nccnc12.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N
• InChI: InChI=1S/C33H42ClN9O3S.C17H28N4O.C15H13Cl2N5O2S/c1-5-47(44,45)21-24-26(6-7-27-31(24)36-11-10-35-27)38-32-25(34)20-37-33(40-32)39-28-18-22(2)29(19-30(28)46-4)43-12-8-23(9-13-43)42-16-14-41(3)15-17-42;1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;1-2-25(23,24)8-9-11(3-4-12-13(9)19-6-5-18-12)21-14-10(16)7-20-15(17)22-14/h6-7,10-11,18-20,23H,5,8-9,12-17,21H2,1-4H3,(H2,37,38,39,40);3-4,13-14H,5-12,18H2,1-2H3;3-7H,2,8H2,1H3,(H,20,21,22)
• InChIKey: FNRYHOAKYPPJPT-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 271.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.99
LogP ≤ 5	9.93
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-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?

The IUPAC name of 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (CID 167568052) is 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline.

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

The canonical SMILES for 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline is CCS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.CCS(=O)(=O)Cc1c(Nc2nc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)ccc2nccnc12.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N.

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

The InChIKey is FNRYHOAKYPPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN9O3S.C17H28N4O.C15H13Cl2N5O2S/c1-5-47(44,45)21-24-26(6-7-27-31(24)36-11-10-35-27)38-32-25(34)20-37-33(40-32)39-28-18-22(2)29(19-30(28)46-4)43-12-8-23(9-13-43)42-16-14-41(3)15-17-42;1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;1-2-25(23,24)8-9-11(3-4-12-13(9)19-6-5-18-12)21-14-10(16)7-20-15(17)22-14/h6-7,10-11,18-20,23H,5,8-9,12-17,21H2,1-4H3,(H2,37,38,39,40);3-4,13-14H,5-12,18H2,1-2H3;3-7H,2,8H2,1H3,(H,20,21,22).

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

5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline has a molecular weight of 1382.99 g/mol, XLogP of 9.93, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline is sourced from PubChem (CID 167568052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).