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

C149H178N42O12S5 — CID 160752743

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

N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 160752743) has the molecular formula C149H178N42O12S5 and a molecular weight of 2909.68 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 160752743
• Molecular Formula: C149H178N42O12S5
• Molecular Weight: 2909.68 g/mol
• Exact Mass: 2907.32
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;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)CC(C)(C)C)c4)n3)cc2)CC1.Cc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(C(C)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(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/C28H36N6O3S.C28H37N5O3S.C24H27N7O2S.C24H27N7.C23H26N8O2S.C22H25N9O2S/c1-20-18-29-27(31-22-9-11-24(12-10-22)34-15-13-33(14-16-34)21(2)35)32-26(20)30-23-7-6-8-25(17-23)38(36,37)19-28(3,4)5;1-20-18-29-27(31-23-11-9-22(10-12-23)21(2)33-13-15-36-16-14-33)32-26(20)30-24-7-6-8-25(17-24)37(34,35)19-28(3,4)5;1-17-13-26-23(29-18-8-10-20(11-9-18)31-16-25-15-27-31)30-22(17)28-19-6-5-7-21(12-19)34(32,33)14-24(2,3)4;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;1-15-13-24-22(26-17-10-8-16(9-11-17)21-28-30-31-29-21)27-20(15)25-18-6-5-7-19(12-18)34(32,33)14-23(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/h6-12,17-18H,13-16,19H2,1-5H3,(H2,29,30,31,32);6-12,17-18,21H,13-16,19H2,1-5H3,(H2,29,30,31,32);5-13,15-16H,14H2,1-4H3,(H2,26,28,29,30);3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29);5-13H,14H2,1-4H3,(H2,24,25,26,27)(H,28,29,30,31);5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31)
• InChIKey: RXAQAHPPEVNJEA-UHFFFAOYSA-N
• XLogP: 27.23
• TPSA: 679.69 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 49
• Rotatable Bonds: 41
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2909.68
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	16
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 N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 160752743) is N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;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 N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;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)CC(C)(C)C)c4)n3)cc2)CC1.Cc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(C(C)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(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 N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is RXAQAHPPEVNJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3S.C28H37N5O3S.C24H27N7O2S.C24H27N7.C23H26N8O2S.C22H25N9O2S/c1-20-18-29-27(31-22-9-11-24(12-10-22)34-15-13-33(14-16-34)21(2)35)32-26(20)30-23-7-6-8-25(17-23)38(36,37)19-28(3,4)5;1-20-18-29-27(31-23-11-9-22(10-12-23)21(2)33-13-15-36-16-14-33)32-26(20)30-24-7-6-8-25(17-24)37(34,35)19-28(3,4)5;1-17-13-26-23(29-18-8-10-20(11-9-18)31-16-25-15-27-31)30-22(17)28-19-6-5-7-21(12-19)34(32,33)14-24(2,3)4;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;1-15-13-24-22(26-17-10-8-16(9-11-17)21-28-30-31-29-21)27-20(15)25-18-6-5-7-19(12-18)34(32,33)14-23(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/h6-12,17-18H,13-16,19H2,1-5H3,(H2,29,30,31,32);6-12,17-18,21H,13-16,19H2,1-5H3,(H2,29,30,31,32);5-13,15-16H,14H2,1-4H3,(H2,26,28,29,30);3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29);5-13H,14H2,1-4H3,(H2,24,25,26,27)(H,28,29,30,31);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-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;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 2909.68 g/mol, XLogP of 27.23, 41 rotatable bonds, 16 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[3-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine;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 160752743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).