N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C146H170N44O13S6 — CID 158846696

About N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 158846696) has the molecular formula C146H170N44O13S6 and a molecular weight of 2941.66 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 158846696
• Molecular Formula: C146H170N44O13S6
• Molecular Weight: 2941.66 g/mol
• Exact Mass: 2939.23
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cn(-c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)cn1.Cc1cnc(Nc2ccc(-n3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cc3ccncc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCOCC3)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/C27H30N6O2S.C25H29N7O2S.C25H32N6O3S.C24H28N8O2S.C23H26N8O2S.C22H25N9O2S/c1-19-18-29-26(31-22-10-8-20(9-11-22)16-21-12-14-28-15-13-21)32-25(19)30-23-6-5-7-24(17-23)36(34,35)33-27(2,3)4;1-17-14-26-24(29-19-9-11-21(12-10-19)32-15-18(2)27-16-32)30-23(17)28-20-7-6-8-22(13-20)35(33,34)31-25(3,4)5;1-18-17-26-24(28-19-8-10-21(11-9-19)31-12-14-34-15-13-31)29-23(18)27-20-6-5-7-22(16-20)35(32,33)30-25(2,3)4;1-17-13-26-23(29-19-10-8-18(9-11-19)14-32-16-25-15-27-32)30-22(17)28-20-6-5-7-21(12-20)35(33,34)31-24(2,3)4;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/h5-15,17-18,33H,16H2,1-4H3,(H2,29,30,31,32);6-16,31H,1-5H3,(H2,26,28,29,30);5-11,16-17,30H,12-15H2,1-4H3,(H2,26,27,28,29);5-13,15-16,31H,14H2,1-4H3,(H2,26,28,29,30);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)
• InChIKey: IYXPMXKHUVABOD-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 735.12 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 50
• Rotatable Bonds: 44
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2941.66
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 158846696) is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cn(-c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)cn1.Cc1cnc(Nc2ccc(-n3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cc3ccncc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCOCC3)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 N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is IYXPMXKHUVABOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S.C25H29N7O2S.C25H32N6O3S.C24H28N8O2S.C23H26N8O2S.C22H25N9O2S/c1-19-18-29-26(31-22-10-8-20(9-11-22)16-21-12-14-28-15-13-21)32-25(19)30-23-6-5-7-24(17-23)36(34,35)33-27(2,3)4;1-17-14-26-24(29-19-9-11-21(12-10-19)32-15-18(2)27-16-32)30-23(17)28-20-7-6-8-22(13-20)35(33,34)31-25(3,4)5;1-18-17-26-24(28-19-8-10-21(11-9-19)31-12-14-34-15-13-31)29-23(18)27-20-6-5-7-22(16-20)35(32,33)30-25(2,3)4;1-17-13-26-23(29-19-10-8-18(9-11-19)14-32-16-25-15-27-32)30-22(17)28-20-6-5-7-21(12-20)35(33,34)31-24(2,3)4;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/h5-15,17-18,33H,16H2,1-4H3,(H2,29,30,31,32);6-16,31H,1-5H3,(H2,26,28,29,30);5-11,16-17,30H,12-15H2,1-4H3,(H2,26,27,28,29);5-13,15-16,31H,14H2,1-4H3,(H2,26,28,29,30);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).

What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 2941.66 g/mol, XLogP of 25.81, 44 rotatable bonds, 19 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)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-triazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158846696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).