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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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

C121H148N39O12S5+ — CID 158856129

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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 (PubChem CID 158856129) has the molecular formula C121H148N39O12S5+ and a molecular weight of 2501.11 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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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.

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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
• PubChem CID: 158856129
• Molecular Formula: C121H148N39O12S5+
• Molecular Weight: 2501.11 g/mol
• Exact Mass: 2499.08
• 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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.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(C3N=[N+]=NN3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(-c3nn[nH]n3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C27H35N7O3S.C27H36N6O3S.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;1-16-13-25-22(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);5-15,30H,1-4H3,(H2,25,27,28,29);5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31);5-13,20,29H,1-4H3,(H2,23,24,25,26)/p+1
• InChIKey: GOGPBLPRTAFWGJ-UHFFFAOYSA-O
• XLogP: 20.06
• TPSA: 652.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 36
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2501.11
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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?

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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 (CID 158856129) 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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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.

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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?

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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 is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.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(C3N=[N+]=NN3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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?

The InChIKey is GOGPBLPRTAFWGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N7O3S.C27H36N6O3S.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;1-16-13-25-22(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);5-15,30H,1-4H3,(H2,25,27,28,29);5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31);5-13,20,29H,1-4H3,(H2,23,24,25,26)/p+1.

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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?

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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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 has a molecular weight of 2501.11 g/mol, XLogP of 20.06, 36 rotatable bonds, 17 hydrogen bond donors, and 43 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-(1,2,4-triaza-3-azoniacyclopenta-2,3-dien-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 is sourced from PubChem (CID 158856129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).