2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine

C110H125Cl4F10N29O6 — CID 160828333

About 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine

2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 160828333) has the molecular formula C110H125Cl4F10N29O6 and a molecular weight of 2281.20 g/mol. Its IUPAC name is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine
• PubChem CID: 160828333
• Molecular Formula: C110H125Cl4F10N29O6
• Molecular Weight: 2281.20 g/mol
• Exact Mass: 2277.90
• IUPAC Name: 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine
• SMILES: CN1CCN(Cc2ccc(Nc3ccnc(/C=N/Cc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)c1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1ccnc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)c1.OCCN1CCN(c2nc(C/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1
• InChI: InChI=1S/C29H34Cl2FN7O2.C28H34ClFN8O.C28H32F4N8O.C25H25ClF4N6O2/c1-19-11-20(18-38-5-3-37(2)4-6-38)12-23(30)27(19)35-22-13-21(28(40)24(31)14-22)15-33-17-26-34-16-25(32)29(36-26)39-7-9-41-10-8-39;1-20-13-21(19-37-7-5-36(2)6-8-37)14-24(29)27(20)34-22-3-4-32-23(15-22)16-31-18-26-33-17-25(30)28(35-26)38-9-11-39-12-10-38;1-38-6-8-39(9-7-38)19-20-2-3-21(15-24(20)28(30,31)32)36-22-4-5-34-23(14-22)16-33-18-26-35-17-25(29)27(37-26)40-10-12-41-13-11-40;26-20-12-19(33-18-3-1-2-17(11-18)25(28,29)30)10-16(23(20)38)13-31-15-22-32-14-21(27)24(34-22)36-6-4-35(5-7-36)8-9-37/h11-16,35,40H,3-10,17-18H2,1-2H3;3-4,13-17H,5-12,18-19H2,1-2H3,(H,32,34);2-5,14-17H,6-13,18-19H2,1H3,(H,34,36);1-3,10-14,33,37-38H,4-9,15H2/b33-15+;31-16+;33-16+;31-13+
• InChIKey: SGLYSPPZFUAGLK-ULBQVPBSSA-N
• XLogP: 17.25
• TPSA: 350.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.20
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine?

The IUPAC name of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine (CID 160828333) is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine.

What is the SMILES notation for 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine?

The canonical SMILES for 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine is CN1CCN(Cc2ccc(Nc3ccnc(/C=N/Cc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)c1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1ccnc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)c1.OCCN1CCN(c2nc(C/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1.

What is the InChIKey of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine?

The InChIKey is SGLYSPPZFUAGLK-ULBQVPBSSA-N. The full InChI is InChI=1S/C29H34Cl2FN7O2.C28H34ClFN8O.C28H32F4N8O.C25H25ClF4N6O2/c1-19-11-20(18-38-5-3-37(2)4-6-38)12-23(30)27(19)35-22-13-21(28(40)24(31)14-22)15-33-17-26-34-16-25(32)29(36-26)39-7-9-41-10-8-39;1-20-13-21(19-37-7-5-36(2)6-8-37)14-24(29)27(20)34-22-3-4-32-23(15-22)16-31-18-26-33-17-25(30)28(35-26)38-9-11-39-12-10-38;1-38-6-8-39(9-7-38)19-20-2-3-21(15-24(20)28(30,31)32)36-22-4-5-34-23(14-22)16-33-18-26-35-17-25(29)27(37-26)40-10-12-41-13-11-40;26-20-12-19(33-18-3-1-2-17(11-18)25(28,29)30)10-16(23(20)38)13-31-15-22-32-14-21(27)24(34-22)36-6-4-35(5-7-36)8-9-37/h11-16,35,40H,3-10,17-18H2,1-2H3;3-4,13-17H,5-12,18-19H2,1-2H3,(H,32,34);2-5,14-17H,6-13,18-19H2,1H3,(H,34,36);1-3,10-14,33,37-38H,4-9,15H2/b33-15+;31-16+;33-16+;31-13+.

What are the key properties of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine?

2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 2281.20 g/mol, XLogP of 17.25, 32 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 160828333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).