1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile

C130H163Cl4F5N28O2S — CID 161420950

About 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile

1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile (PubChem CID 161420950) has the molecular formula C130H163Cl4F5N28O2S and a molecular weight of 2418.80 g/mol. Its IUPAC name is 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile
• PubChem CID: 161420950
• Molecular Formula: C130H163Cl4F5N28O2S
• Molecular Weight: 2418.80 g/mol
• Exact Mass: 2415.19
• IUPAC Name: 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile
• SMILES: C.C.C.C.C.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(N(C)c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1.Cc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H33ClFN7O2S.C27H32N6.C24H25ClF3N5.C24H27ClFN5.C23H26ClN5.5CH4/c1-33-13-15-35(16-14-33)19-20-5-8-22(9-6-20)31-27-30-18-23(28)26(32-27)34(2)24-10-7-21(29)17-25(24)39(37,38)36-11-3-4-12-36;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;1-16-14-29-23(31-22(16)18-11-19(24(26,27)28)13-20(25)12-18)30-21-5-3-17(4-6-21)15-33-9-7-32(2)8-10-33;1-16-15-27-24(29-23(16)17-4-9-22(26)21(25)14-17)28-18-5-7-19(8-6-18)31(3)20-10-12-30(2)13-11-20;1-17-15-25-23(27-22(17)19-4-3-5-20(24)14-19)26-21-8-6-18(7-9-21)16-29-12-10-28(2)11-13-29;;;;;/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,30,31,32);5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);3-6,11-14H,7-10,15H2,1-2H3,(H,29,30,31);4-9,14-15,20H,10-13H2,1-3H3,(H,27,28,29);3-9,14-15H,10-13,16H2,1-2H3,(H,25,26,27);5*1H4
• InChIKey: VWSNLCWSPOPWET-UHFFFAOYSA-N
• XLogP: 27.97
• TPSA: 285.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2418.80
LogP ≤ 5	27.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?

The IUPAC name of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile (CID 161420950) is 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile.

What is the SMILES notation for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?

The canonical SMILES for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile is C.C.C.C.C.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(N(C)c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1.Cc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?

The InChIKey is VWSNLCWSPOPWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O2S.C27H32N6.C24H25ClF3N5.C24H27ClFN5.C23H26ClN5.5CH4/c1-33-13-15-35(16-14-33)19-20-5-8-22(9-6-20)31-27-30-18-23(28)26(32-27)34(2)24-10-7-21(29)17-25(24)39(37,38)36-11-3-4-12-36;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;1-16-14-29-23(31-22(16)18-11-19(24(26,27)28)13-20(25)12-18)30-21-5-3-17(4-6-21)15-33-9-7-32(2)8-10-33;1-16-15-27-24(29-23(16)17-4-9-22(26)21(25)14-17)28-18-5-7-19(8-6-18)31(3)20-10-12-30(2)13-11-20;1-17-15-25-23(27-22(17)19-4-3-5-20(24)14-19)26-21-8-6-18(7-9-21)16-29-12-10-28(2)11-13-29;;;;;/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,30,31,32);5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);3-6,11-14H,7-10,15H2,1-2H3,(H,29,30,31);4-9,14-15,20H,10-13H2,1-3H3,(H,27,28,29);3-9,14-15H,10-13,16H2,1-2H3,(H,25,26,27);5*1H4.

What are the key properties of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?

1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile has a molecular weight of 2418.80 g/mol, XLogP of 27.97, 29 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine;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-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile is sourced from PubChem (CID 161420950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).