2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol

C129H145Cl4F14N41O7 — CID 172917793

IUPAC2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCN1CCN(Cc2ccc(Nc3ccnc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.OCCN1CCN(c2nc(N/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1.OCCN1CCN(c2nc(N/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)ccn3)ncc2F)CC1
InChIInChI=1S/C28H33Cl2FN8O2.C27H33ClFN9O.C27H31F4N9O.C24H24ClF4N7O2.C23H24F4N8O/c1-18-11-19(17-38-5-3-37(2)4-6-38)12-22(29)25(18)34-21-13-20(26(40)23(30)14-21)15-33-36-28-32-16-24(31)27(35-28)39-7-9-41-10-8-39;1-19-13-20(18-37-7-5-36(2)6-8-37)14-23(28)25(19)33-21-3-4-30-22(15-21)16-32-35-27-31-17-24(29)26(34-27)38-9-11-39-12-10-38;1-38-6-8-39(9-7-38)18-19-2-3-20(15-23(19)27(29,30)31)35-21-4-5-32-22(14-21)16-34-37-26-33-17-24(28)25(36-26)40-10-12-41-13-11-40;25-19-12-18(32-17-3-1-2-16(11-17)24(27,28)29)10-15(21(19)38)13-31-34-23-30-14-20(26)22(33-23)36-6-4-35(5-7-36)8-9-37;24-20-15-29-22(32-21(20)35-8-6-34(7-9-35)10-11-36)33-30-14-19-13-18(4-5-28-19)31-17-3-1-2-16(12-17)23(25,26)27/h11-16,34,40H,3-10,17H2,1-2H3,(H,32,35,36);3-4,13-17H,5-12,18H2,1-2H3,(H,30,33)(H,31,34,35);2-5,14-17H,6-13,18H2,1H3,(H,32,35)(H,33,36,37);1-3,10-14,32,37-38H,4-9H2,(H,30,33,34);1-5,12-15,36H,6-11H2,(H,28,31)(H,29,32,33)/b33-15+;32-16+;34-16+;31-13+;30-14+
InChIKeyJMZXIWIALWXSSS-QVUWBODUSA-N
MW2789.64 g/mol
LogP19.89
Rot. Bonds40

About 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 172917793) has the molecular formula C129H145Cl4F14N41O7 and a molecular weight of 2789.64 g/mol. Its IUPAC name is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID172917793
Molecular FormulaC129H145Cl4F14N41O7
Molecular Weight2789.64 g/mol
Exact Mass2786.08
IUPAC Name2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCN1CCN(Cc2ccc(Nc3ccnc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.OCCN1CCN(c2nc(N/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1.OCCN1CCN(c2nc(N/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)ccn3)ncc2F)CC1
InChIInChI=1S/C28H33Cl2FN8O2.C27H33ClFN9O.C27H31F4N9O.C24H24ClF4N7O2.C23H24F4N8O/c1-18-11-19(17-38-5-3-37(2)4-6-38)12-22(29)25(18)34-21-13-20(26(40)23(30)14-21)15-33-36-28-32-16-24(31)27(35-28)39-7-9-41-10-8-39;1-19-13-20(18-37-7-5-36(2)6-8-37)14-23(28)25(19)33-21-3-4-30-22(15-21)16-32-35-27-31-17-24(29)26(34-27)38-9-11-39-12-10-38;1-38-6-8-39(9-7-38)18-19-2-3-20(15-23(19)27(29,30)31)35-21-4-5-32-22(14-21)16-34-37-26-33-17-24(28)25(36-26)40-10-12-41-13-11-40;25-19-12-18(32-17-3-1-2-16(11-17)24(27,28)29)10-15(21(19)38)13-31-34-23-30-14-20(26)22(33-23)36-6-4-35(5-7-36)8-9-37;24-20-15-29-22(32-21(20)35-8-6-34(7-9-35)10-11-36)33-30-14-19-13-18(4-5-28-19)31-17-3-1-2-16(12-17)23(25,26)27/h11-16,34,40H,3-10,17H2,1-2H3,(H,32,35,36);3-4,13-17H,5-12,18H2,1-2H3,(H,30,33)(H,31,34,35);2-5,14-17H,6-13,18H2,1H3,(H,32,35)(H,33,36,37);1-3,10-14,32,37-38H,4-9H2,(H,30,33,34);1-5,12-15,36H,6-11H2,(H,28,31)(H,29,32,33)/b33-15+;32-16+;34-16+;31-13+;30-14+
InChIKeyJMZXIWIALWXSSS-QVUWBODUSA-N
XLogP19.89
TPSA500.40 Ų
H-Bond Donors14
H-Bond Acceptors48
Rotatable Bonds40
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002789.64
LogP ≤ 519.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-Chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol
CID 91515693
2-Chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91611979
2-chloro-4-(2-chloro-6-methylanilino)-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 136094059
2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 136094072
2-chloro-4-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 136094086
2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol
CID 136094087
2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol
CID 136094090
2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
CID 136094098
2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
CID 136120316
2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]pyridin-4-yl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
CID 137239927
2-chloro-4-(2-chloro-6-methylanilino)-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]phenol;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-[4-[5-fluoro-2-[[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]methyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 159555211
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 172917793) is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol is CN1CCN(Cc2ccc(Nc3ccnc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.OCCN1CCN(c2nc(N/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1.OCCN1CCN(c2nc(N/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)ccn3)ncc2F)CC1.
What is the InChIKey of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is JMZXIWIALWXSSS-QVUWBODUSA-N. The full InChI is InChI=1S/C28H33Cl2FN8O2.C27H33ClFN9O.C27H31F4N9O.C24H24ClF4N7O2.C23H24F4N8O/c1-18-11-19(17-38-5-3-37(2)4-6-38)12-22(29)25(18)34-21-13-20(26(40)23(30)14-21)15-33-36-28-32-16-24(31)27(35-28)39-7-9-41-10-8-39;1-19-13-20(18-37-7-5-36(2)6-8-37)14-23(28)25(19)33-21-3-4-30-22(15-21)16-32-35-27-31-17-24(29)26(34-27)38-9-11-39-12-10-38;1-38-6-8-39(9-7-38)18-19-2-3-20(15-23(19)27(29,30)31)35-21-4-5-32-22(14-21)16-34-37-26-33-17-24(28)25(36-26)40-10-12-41-13-11-40;25-19-12-18(32-17-3-1-2-16(11-17)24(27,28)29)10-15(21(19)38)13-31-34-23-30-14-20(26)22(33-23)36-6-4-35(5-7-36)8-9-37;24-20-15-29-22(32-21(20)35-8-6-34(7-9-35)10-11-36)33-30-14-19-13-18(4-5-28-19)31-17-3-1-2-16(12-17)23(25,26)27/h11-16,34,40H,3-10,17H2,1-2H3,(H,32,35,36);3-4,13-17H,5-12,18H2,1-2H3,(H,30,33)(H,31,34,35);2-5,14-17H,6-13,18H2,1H3,(H,32,35)(H,33,36,37);1-3,10-14,32,37-38H,4-9H2,(H,30,33,34);1-5,12-15,36H,6-11H2,(H,28,31)(H,29,32,33)/b33-15+;32-16+;34-16+;31-13+;30-14+.
What are the key properties of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 2789.64 g/mol, XLogP of 19.89, 40 rotatable bonds, 14 hydrogen bond donors, and 48 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-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[5-fluoro-2-[(2E)-2-[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 172917793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).