1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C157H201F3N36O16S7 — CID 160607984

About 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 160607984) has the molecular formula C157H201F3N36O16S7 and a molecular weight of 3130.03 g/mol. Its IUPAC name is 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 160607984
• Molecular Formula: C157H201F3N36O16S7
• Molecular Weight: 3130.03 g/mol
• Exact Mass: 3127.40
• IUPAC Name: 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.CCS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(CN3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C29H35F3N6O3S.C28H37N5O3S.C27H36N6O4S2.C27H36N6O2S.C24H30N6O2S.C22H27N7O2S/c1-19-17-33-27(36-26(19)34-21-7-6-8-23(15-21)42(40,41)18-28(3,4)5)35-22-9-10-25(24(16-22)29(30,31)32)38-13-11-37(12-14-38)20(2)39;1-21-19-29-27(31-22-10-12-24(13-11-22)36-17-16-33-14-5-6-15-33)32-26(21)30-23-8-7-9-25(18-23)37(34,35)20-28(2,3)4;1-20-18-28-26(30-22-9-7-11-24(17-22)39(36,37)33-14-12-32(5)13-15-33)31-25(20)29-21-8-6-10-23(16-21)38(34,35)19-27(2,3)4;1-20-17-29-26(31-22-10-8-21(9-11-22)18-33-14-12-28-13-15-33)32-25(20)30-23-6-5-7-24(16-23)36(34,35)19-27(2,3)4;1-4-33(31,32)22-7-5-6-20(16-22)26-23-18(2)17-25-24(28-23)27-19-8-10-21(11-9-19)30-14-12-29(3)13-15-30;1-16-15-24-22(27-21(16)25-18-4-3-5-20(14-18)32(23,30)31)26-17-6-8-19(9-7-17)29-12-10-28(2)11-13-29/h6-10,15-17H,11-14,18H2,1-5H3,(H2,33,34,35,36);7-13,18-19H,5-6,14-17,20H2,1-4H3,(H2,29,30,31,32);6-11,16-18H,12-15,19H2,1-5H3,(H2,28,29,30,31);5-11,16-17,28H,12-15,18-19H2,1-4H3,(H2,29,30,31,32);5-11,16-17H,4,12-15H2,1-3H3,(H2,25,26,27,28);3-9,14-15H,10-13H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27)
• InChIKey: RFDCPMVVFRAGCK-UHFFFAOYSA-N
• XLogP: 26.36
• TPSA: 634.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 49
• Rotatable Bonds: 46
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3130.03
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 160607984) is 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.CCS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(CN3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.

What is the InChIKey of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is RFDCPMVVFRAGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3S.C28H37N5O3S.C27H36N6O4S2.C27H36N6O2S.C24H30N6O2S.C22H27N7O2S/c1-19-17-33-27(36-26(19)34-21-7-6-8-23(15-21)42(40,41)18-28(3,4)5)35-22-9-10-25(24(16-22)29(30,31)32)38-13-11-37(12-14-38)20(2)39;1-21-19-29-27(31-22-10-12-24(13-11-22)36-17-16-33-14-5-6-15-33)32-26(21)30-23-8-7-9-25(18-23)37(34,35)20-28(2,3)4;1-20-18-28-26(30-22-9-7-11-24(17-22)39(36,37)33-14-12-32(5)13-15-33)31-25(20)29-21-8-6-10-23(16-21)38(34,35)19-27(2,3)4;1-20-17-29-26(31-22-10-8-21(9-11-22)18-33-14-12-28-13-15-33)32-25(20)30-23-6-5-7-24(16-23)36(34,35)19-27(2,3)4;1-4-33(31,32)22-7-5-6-20(16-22)26-23-18(2)17-25-24(28-23)27-19-8-10-21(11-9-19)30-14-12-29(3)13-15-30;1-16-15-24-22(27-21(16)25-18-4-3-5-20(14-18)32(23,30)31)26-17-6-8-19(9-7-17)29-12-10-28(2)11-13-29/h6-10,15-17H,11-14,18H2,1-5H3,(H2,33,34,35,36);7-13,18-19H,5-6,14-17,20H2,1-4H3,(H2,29,30,31,32);6-11,16-18H,12-15,19H2,1-5H3,(H2,28,29,30,31);5-11,16-17,28H,12-15,18-19H2,1-4H3,(H2,29,30,31,32);5-11,16-17H,4,12-15H2,1-3H3,(H2,25,26,27,28);3-9,14-15H,10-13H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27).

What are the key properties of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 3130.03 g/mol, XLogP of 26.36, 46 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 160607984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).