4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile

C124H144Cl4F3N31O8S3 — CID 162207789

About 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile

4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 162207789) has the molecular formula C124H144Cl4F3N31O8S3 and a molecular weight of 2491.73 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 162207789
• Molecular Formula: C124H144Cl4F3N31O8S3
• Molecular Weight: 2491.73 g/mol
• Exact Mass: 2487.97
• IUPAC Name: 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(O)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.Cc1ccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)cc1C#N.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H31ClFN7O2S.C26H32ClN7O3S.C25H28N6.C24H28ClFN6O2S.C23H25ClFN5O/c1-33-12-14-34(15-13-33)18-19-4-7-21(8-5-19)30-26-29-17-22(27)25(32-26)31-23-9-6-20(28)16-24(23)38(36,37)35-10-2-3-11-35;1-32-12-14-33(15-13-32)18-19-4-6-20(7-5-19)29-26-28-17-22(27)25(31-26)30-23-9-8-21(35)16-24(23)38(36,37)34-10-2-3-11-34;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)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32;1-16-14-26-23(28-22(16)31-19-7-8-21(25)20(24)13-19)27-18-5-3-17(4-6-18)15-30-11-9-29(2)10-12-30/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,29,30,31,32);4-9,16-17,35H,2-3,10-15,18H2,1H3,(H2,28,29,30,31);4-9,14,16H,10-13,17H2,1-3H3,(H,27,28,29);4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29);3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28)
• InChIKey: ZSKXRPHQHRQCCD-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 410.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.73
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (CID 162207789) is 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(O)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.Cc1ccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)cc1C#N.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1.

What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is ZSKXRPHQHRQCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O2S.C26H32ClN7O3S.C25H28N6.C24H28ClFN6O2S.C23H25ClFN5O/c1-33-12-14-34(15-13-33)18-19-4-7-21(8-5-19)30-26-29-17-22(27)25(32-26)31-23-9-6-20(28)16-24(23)38(36,37)35-10-2-3-11-35;1-32-12-14-33(15-13-32)18-19-4-6-20(7-5-19)29-26-28-17-22(27)25(31-26)30-23-9-8-21(35)16-24(23)38(36,37)34-10-2-3-11-34;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)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32;1-16-14-26-23(28-22(16)31-19-7-8-21(25)20(24)13-19)27-18-5-3-17(4-6-18)15-30-11-9-29(2)10-12-30/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,29,30,31,32);4-9,16-17,35H,2-3,10-15,18H2,1H3,(H2,28,29,30,31);4-9,14,16H,10-13,17H2,1-3H3,(H,27,28,29);4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29);3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28).

What are the key properties of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2491.73 g/mol, XLogP of 20.80, 34 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 162207789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).