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

C128H161Cl2F4N29O6S2 — CID 159842731

About 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 159842731) has the molecular formula C128H161Cl2F4N29O6S2 and a molecular weight of 2412.92 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 159842731
• Molecular Formula: C128H161Cl2F4N29O6S2
• Molecular Weight: 2412.92 g/mol
• Exact Mass: 2410.19
• IUPAC Name: 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: C.C.C.C.C.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(O)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.Cc1ccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)cc1C#N.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H32ClN7O3S.C26H30F2N6O2S.C25H28N6.C23H25ClFN5O.C23H26FN5.5CH4/c1-32-12-14-33(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;1-32-12-14-33(15-13-32)18-19-4-7-21(8-5-19)30-26-29-17-23(28)25(31-26)22-9-6-20(27)16-24(22)37(35,36)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;1-16-14-26-23(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;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;;;;;/h4-9,16-17,35H,2-3,10-15,18H2,1H3,(H2,28,29,30,31);4-9,16-17H,2-3,10-15,18H2,1H3,(H,29,30,31);4-9,14,16H,10-13,17H2,1-3H3,(H,27,28,29);3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28);3-10,15H,11-14,16H2,1-2H3,(H,25,26,27);5*1H4
• InChIKey: NOWSPDANEHXBDM-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 361.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2412.92
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (CID 159842731) is 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is C.C.C.C.C.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(O)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.Cc1ccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)cc1C#N.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1.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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is NOWSPDANEHXBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3S.C26H30F2N6O2S.C25H28N6.C23H25ClFN5O.C23H26FN5.5CH4/c1-32-12-14-33(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;1-32-12-14-33(15-13-32)18-19-4-7-21(8-5-19)30-26-29-17-23(28)25(31-26)22-9-6-20(27)16-24(22)37(35,36)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;1-16-14-26-23(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;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;;;;;/h4-9,16-17,35H,2-3,10-15,18H2,1H3,(H2,28,29,30,31);4-9,16-17H,2-3,10-15,18H2,1H3,(H,29,30,31);4-9,14,16H,10-13,17H2,1-3H3,(H,27,28,29);3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28);3-10,15H,11-14,16H2,1-2H3,(H,25,26,27);5*1H4.

What are the key properties of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2412.92 g/mol, XLogP of 23.80, 31 rotatable bonds, 7 hydrogen bond donors, and 33 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;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 159842731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).