2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile

C126H165Cl2FN30O5S2 — CID 158921268

About 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile

2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 158921268) has the molecular formula C126H165Cl2FN30O5S2 and a molecular weight of 2333.95 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 158921268
• Molecular Formula: C126H165Cl2FN30O5S2
• Molecular Weight: 2333.95 g/mol
• Exact Mass: 2331.24
• IUPAC Name: 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: C.C.C.C.C.CN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.COc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.Cc1ccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)cc1C#N.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C25H32ClN7O2S.C25H28N6.C24H30ClN7O2S.C24H29N5O.C23H26FN5.5CH4/c1-31(2)36(34,35)23-8-6-5-7-22(23)29-24-21(26)17-27-25(30-24)28-18-9-11-19(12-10-18)33(4)20-13-15-32(3)16-14-20;1-18-4-7-21(14-22(18)15-26)24-19(2)16-27-25(29-24)28-23-8-5-20(6-9-23)17-31-12-10-30(3)11-13-31;1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;1-18-16-25-24(27-23(18)20-5-4-6-22(15-20)30-3)26-21-9-7-19(8-10-21)17-29-13-11-28(2)12-14-29;1-17-15-25-23(27-22(17)19-5-7-20(24)8-6-19)26-21-9-3-18(4-10-21)16-29-13-11-28(2)12-14-29;;;;;/h5-12,17,20H,13-16H2,1-4H3,(H2,27,28,29,30);4-9,14,16H,10-13,17H2,1-3H3,(H,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);4-10,15-16H,11-14,17H2,1-3H3,(H,25,26,27);3-10,15H,11-14,16H2,1-2H3,(H,25,26,27);5*1H4
• InChIKey: JHWCWQNMYTZYBO-UHFFFAOYSA-N
• XLogP: 23.35
• TPSA: 353.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2333.95
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (CID 158921268) is 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is C.C.C.C.C.CN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.COc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.Cc1ccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)cc1C#N.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1.

What is the InChIKey of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is JHWCWQNMYTZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2S.C25H28N6.C24H30ClN7O2S.C24H29N5O.C23H26FN5.5CH4/c1-31(2)36(34,35)23-8-6-5-7-22(23)29-24-21(26)17-27-25(30-24)28-18-9-11-19(12-10-18)33(4)20-13-15-32(3)16-14-20;1-18-4-7-21(14-22(18)15-26)24-19(2)16-27-25(29-24)28-23-8-5-20(6-9-23)17-31-12-10-30(3)11-13-31;1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;1-18-16-25-24(27-23(18)20-5-4-6-22(15-20)30-3)26-21-9-7-19(8-10-21)17-29-13-11-28(2)12-14-29;1-17-15-25-23(27-22(17)19-5-7-20(24)8-6-19)26-21-9-3-18(4-10-21)16-29-13-11-28(2)12-14-29;;;;;/h5-12,17,20H,13-16H2,1-4H3,(H2,27,28,29,30);4-9,14,16H,10-13,17H2,1-3H3,(H,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);4-10,15-16H,11-14,17H2,1-3H3,(H,25,26,27);3-10,15H,11-14,16H2,1-2H3,(H,25,26,27);5*1H4.

What are the key properties of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2333.95 g/mol, XLogP of 23.35, 32 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 158921268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).