3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C145H174N46O12S5 — CID 158922463

About 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158922463) has the molecular formula C145H174N46O12S5 and a molecular weight of 2913.63 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 158922463
• Molecular Formula: C145H174N46O12S5
• Molecular Weight: 2913.63 g/mol
• Exact Mass: 2911.30
• IUPAC Name: 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.Cc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(C(C)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2cccc(-c3nn[nH]n3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C27H35N7O3S.C27H36N6O3S.C24H27N7.C23H26N8O2S.2C22H25N9O2S/c1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(14-16-34)20(2)35)31-25(19)29-22-7-6-8-24(17-22)38(36,37)32-27(3,4)5;1-19-18-28-26(30-22-11-9-21(10-12-22)20(2)33-13-15-36-16-14-33)31-25(19)29-23-7-6-8-24(17-23)37(34,35)32-27(3,4)5;1-17-16-26-24(29-23(17)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31;1-16-13-25-22(28-17-8-10-19(11-9-17)31-15-24-14-26-31)29-21(16)27-18-6-5-7-20(12-18)34(32,33)30-23(2,3)4;1-14-13-23-21(25-16-8-5-7-15(11-16)20-27-30-31-28-20)26-19(14)24-17-9-6-10-18(12-17)34(32,33)29-22(2,3)4;1-14-13-23-21(25-16-10-8-15(9-11-16)20-27-30-31-28-20)26-19(14)24-17-6-5-7-18(12-17)34(32,33)29-22(2,3)4/h6-12,17-18,32H,13-16H2,1-5H3,(H2,28,29,30,31);6-12,17-18,20,32H,13-16H2,1-5H3,(H2,28,29,30,31);3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29);5-15,30H,1-4H3,(H2,25,27,28,29);2*5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31)
• InChIKey: JHZWQHGZWRKKJX-UHFFFAOYSA-N
• XLogP: 24.25
• TPSA: 727.81 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 49
• Rotatable Bonds: 41
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2913.63
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	20
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 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 158922463) is 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.Cc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(C(C)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2cccc(-c3nn[nH]n3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is JHZWQHGZWRKKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3S.C27H36N6O3S.C24H27N7.C23H26N8O2S.2C22H25N9O2S/c1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(14-16-34)20(2)35)31-25(19)29-22-7-6-8-24(17-22)38(36,37)32-27(3,4)5;1-19-18-28-26(30-22-11-9-21(10-12-22)20(2)33-13-15-36-16-14-33)31-25(19)29-23-7-6-8-24(17-23)37(34,35)32-27(3,4)5;1-17-16-26-24(29-23(17)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31;1-16-13-25-22(28-17-8-10-19(11-9-17)31-15-24-14-26-31)29-21(16)27-18-6-5-7-20(12-18)34(32,33)30-23(2,3)4;1-14-13-23-21(25-16-8-5-7-15(11-16)20-27-30-31-28-20)26-19(14)24-17-9-6-10-18(12-17)34(32,33)29-22(2,3)4;1-14-13-23-21(25-16-10-8-15(9-11-16)20-27-30-31-28-20)26-19(14)24-17-6-5-7-18(12-17)34(32,33)29-22(2,3)4/h6-12,17-18,32H,13-16H2,1-5H3,(H2,28,29,30,31);6-12,17-18,20,32H,13-16H2,1-5H3,(H2,28,29,30,31);3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29);5-15,30H,1-4H3,(H2,25,27,28,29);2*5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31).

What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2913.63 g/mol, XLogP of 24.25, 41 rotatable bonds, 20 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158922463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).