5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C129H149Cl2F6N29O6S2 — CID 159372685

IUPAC5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCOCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1S(=O)(=O)N1CCCC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H33FN6O2S.C27H32N6.C26H31ClFN7O3S.C25H27ClFN5.C24H26F3N5O/c1-20-18-29-27(30-23-8-5-21(6-9-23)19-33-15-13-32(2)14-16-33)31-26(20)24-10-7-22(28)17-25(24)37(35,36)34-11-3-4-12-34;1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33;1-33-8-10-34(11-9-33)18-19-2-5-21(6-3-19)30-26-29-17-22(27)25(32-26)31-23-7-4-20(28)16-24(23)39(36,37)35-12-14-38-15-13-35;1-31-10-12-32(13-11-31)16-17-2-7-20(8-3-17)29-25-28-15-21(18-4-5-18)24(30-25)19-6-9-23(27)22(26)14-19;1-17-15-28-23(30-22(17)19-4-3-5-21(14-19)33-24(25,26)27)29-20-8-6-18(7-9-20)16-32-12-10-31(2)11-13-32/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,29,30,31);5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);2-7,16-17H,8-15,18H2,1H3,(H2,29,30,31,32);2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3,(H,28,29,30);3-9,14-15H,10-13,16H2,1-2H3,(H,28,29,30)
InChIKeyLJXZYVQIVIECSJ-UHFFFAOYSA-N
MW2450.84 g/mol
LogP22.28
Rot. Bonds33

About 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 159372685) has the molecular formula C129H149Cl2F6N29O6S2 and a molecular weight of 2450.84 g/mol. Its IUPAC name is 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID159372685
Molecular FormulaC129H149Cl2F6N29O6S2
Molecular Weight2450.84 g/mol
Exact Mass2448.10
IUPAC Name5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCOCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1S(=O)(=O)N1CCCC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H33FN6O2S.C27H32N6.C26H31ClFN7O3S.C25H27ClFN5.C24H26F3N5O/c1-20-18-29-27(30-23-8-5-21(6-9-23)19-33-15-13-32(2)14-16-33)31-26(20)24-10-7-22(28)17-25(24)37(35,36)34-11-3-4-12-34;1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33;1-33-8-10-34(11-9-33)18-19-2-5-21(6-3-19)30-26-29-17-22(27)25(32-26)31-23-7-4-20(28)16-24(23)39(36,37)35-12-14-38-15-13-35;1-31-10-12-32(13-11-31)16-17-2-7-20(8-3-17)29-25-28-15-21(18-4-5-18)24(30-25)19-6-9-23(27)22(26)14-19;1-17-15-28-23(30-22(17)19-4-3-5-21(14-19)33-24(25,26)27)29-20-8-6-18(7-9-20)16-32-12-10-31(2)11-13-32/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,29,30,31);5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);2-7,16-17H,8-15,18H2,1H3,(H2,29,30,31,32);2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3,(H,28,29,30);3-9,14-15H,10-13,16H2,1-2H3,(H,28,29,30)
InChIKeyLJXZYVQIVIECSJ-UHFFFAOYSA-N
XLogP22.28
TPSA350.49 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds33
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002450.84
LogP ≤ 522.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Analyze 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 158655311
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 160104791
5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 160187678
5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 161174320
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;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 157350244
2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-5-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 158921268
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
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 160791089
4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-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;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 162129983

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 159372685) is 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCOCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1S(=O)(=O)N1CCCC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is LJXZYVQIVIECSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2S.C27H32N6.C26H31ClFN7O3S.C25H27ClFN5.C24H26F3N5O/c1-20-18-29-27(30-23-8-5-21(6-9-23)19-33-15-13-32(2)14-16-33)31-26(20)24-10-7-22(28)17-25(24)37(35,36)34-11-3-4-12-34;1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33;1-33-8-10-34(11-9-33)18-19-2-5-21(6-3-19)30-26-29-17-22(27)25(32-26)31-23-7-4-20(28)16-24(23)39(36,37)35-12-14-38-15-13-35;1-31-10-12-32(13-11-31)16-17-2-7-20(8-3-17)29-25-28-15-21(18-4-5-18)24(30-25)19-6-9-23(27)22(26)14-19;1-17-15-28-23(30-22(17)19-4-3-5-21(14-19)33-24(25,26)27)29-20-8-6-18(7-9-20)16-32-12-10-31(2)11-13-32/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,29,30,31);5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);2-7,16-17H,8-15,18H2,1H3,(H2,29,30,31,32);2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3,(H,28,29,30);3-9,14-15H,10-13,16H2,1-2H3,(H,28,29,30).
What are the key properties of 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 2450.84 g/mol, XLogP of 22.28, 33 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 159372685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).