1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C49H59Cl2FN12O2S — CID 159766165

About 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 159766165) has the molecular formula C49H59Cl2FN12O2S and a molecular weight of 970.06 g/mol. Its IUPAC name is 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 159766165
• Molecular Formula: C49H59Cl2FN12O2S
• Molecular Weight: 970.06 g/mol
• Exact Mass: 968.40
• IUPAC Name: 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: CN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.Cc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C25H32ClN7O2S.C24H27ClFN5/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;1-16-15-27-24(29-23(16)17-4-9-22(26)21(25)14-17)28-18-5-7-19(8-6-18)31(3)20-10-12-30(2)13-11-20/h5-12,17,20H,13-16H2,1-4H3,(H2,27,28,29,30);4-9,14-15,20H,10-13H2,1-3H3,(H,27,28,29)
• InChIKey: NFNHQFRFFYVCIJ-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 137.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.06
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 159766165) is 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.Cc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is NFNHQFRFFYVCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2S.C24H27ClFN5/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;1-16-15-27-24(29-23(16)17-4-9-22(26)21(25)14-17)28-18-5-7-19(8-6-18)31(3)20-10-12-30(2)13-11-20/h5-12,17,20H,13-16H2,1-4H3,(H2,27,28,29,30);4-9,14-15,20H,10-13H2,1-3H3,(H,27,28,29).

What are the key properties of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 970.06 g/mol, XLogP of 9.92, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 159766165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).