2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

C180H208N42O14S7 — CID 158227230

IUPAC2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cn(-c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2)cn1.Cc1cnc(Nc2ccc(-c3ncc[nH]3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cc3ccccc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2cccc(-c3ncn[nH]3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H32N4O2S.C27H35N5O2S.C26H30N6O2S.C25H29N7O2S.2C25H28N6O2S.C23H26N8O2S/c1-21-19-30-28(32-24-15-13-23(14-16-24)17-22-9-6-5-7-10-22)33-27(21)31-25-11-8-12-26(18-25)36(34,35)20-29(2,3)4;1-20-18-28-26(30-21-11-13-23(14-12-21)32-15-6-5-7-16-32)31-25(20)29-22-9-8-10-24(17-22)35(33,34)19-27(2,3)4;1-18-14-27-25(30-20-9-11-22(12-10-20)32-15-19(2)28-17-32)31-24(18)29-21-7-6-8-23(13-21)35(33,34)16-26(3,4)5;1-18-13-27-24(30-20-10-8-19(9-11-20)14-32-17-26-16-28-32)31-23(18)29-21-6-5-7-22(12-21)35(33,34)15-25(2,3)4;1-18-16-26-24(29-19-9-11-21(12-10-19)31-14-6-13-27-31)30-23(18)28-20-7-5-8-22(15-20)34(32,33)17-25(2,3)4;1-17-15-28-24(30-19-10-8-18(9-11-19)23-26-12-13-27-23)31-22(17)29-20-6-5-7-21(14-20)34(32,33)16-25(2,3)4;1-15-13-24-22(28-17-8-5-7-16(11-17)21-25-14-26-30-21)29-20(15)27-18-9-6-10-19(12-18)34(32,33)31-23(2,3)4/h5-16,18-19H,17,20H2,1-4H3,(H2,30,31,32,33);8-14,17-18H,5-7,15-16,19H2,1-4H3,(H2,28,29,30,31);6-15,17H,16H2,1-5H3,(H2,27,29,30,31);5-13,16-17H,14-15H2,1-4H3,(H2,27,29,30,31);5-16H,17H2,1-4H3,(H2,26,28,29,30);5-15H,16H2,1-4H3,(H,26,27)(H2,28,29,30,31);5-14,31H,1-4H3,(H,25,26,30)(H2,24,27,28,29)
InChIKeyGDYBYRRSQRMEQA-UHFFFAOYSA-N
MW3408.39 g/mol
LogP37.98
Rot. Bonds51

About 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158227230) has the molecular formula C180H208N42O14S7 and a molecular weight of 3408.39 g/mol. Its IUPAC name is 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID158227230
Molecular FormulaC180H208N42O14S7
Molecular Weight3408.39 g/mol
Exact Mass3405.49
IUPAC Name2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cn(-c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2)cn1.Cc1cnc(Nc2ccc(-c3ncc[nH]3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cc3ccccc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2cccc(-c3ncn[nH]3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H32N4O2S.C27H35N5O2S.C26H30N6O2S.C25H29N7O2S.2C25H28N6O2S.C23H26N8O2S/c1-21-19-30-28(32-24-15-13-23(14-16-24)17-22-9-6-5-7-10-22)33-27(21)31-25-11-8-12-26(18-25)36(34,35)20-29(2,3)4;1-20-18-28-26(30-21-11-13-23(14-12-21)32-15-6-5-7-16-32)31-25(20)29-22-9-8-10-24(17-22)35(33,34)19-27(2,3)4;1-18-14-27-25(30-20-9-11-22(12-10-20)32-15-19(2)28-17-32)31-24(18)29-21-7-6-8-23(13-21)35(33,34)16-26(3,4)5;1-18-13-27-24(30-20-10-8-19(9-11-20)14-32-17-26-16-28-32)31-23(18)29-21-6-5-7-22(12-21)35(33,34)15-25(2,3)4;1-18-16-26-24(29-19-9-11-21(12-10-19)31-14-6-13-27-31)30-23(18)28-20-7-5-8-22(15-20)34(32,33)17-25(2,3)4;1-17-15-28-24(30-19-10-8-18(9-11-19)23-26-12-13-27-23)31-22(17)29-20-6-5-7-21(14-20)34(32,33)16-25(2,3)4;1-15-13-24-22(28-17-8-5-7-16(11-17)21-25-14-26-30-21)29-20(15)27-18-9-6-10-19(12-18)34(32,33)31-23(2,3)4/h5-16,18-19H,17,20H2,1-4H3,(H2,30,31,32,33);8-14,17-18H,5-7,15-16,19H2,1-4H3,(H2,28,29,30,31);6-15,17H,16H2,1-5H3,(H2,27,29,30,31);5-13,16-17H,14-15H2,1-4H3,(H2,27,29,30,31);5-16H,17H2,1-4H3,(H2,26,28,29,30);5-15H,16H2,1-4H3,(H,26,27)(H2,28,29,30,31);5-14,31H,1-4H3,(H,25,26,30)(H2,24,27,28,29)
InChIKeyGDYBYRRSQRMEQA-UHFFFAOYSA-N
XLogP37.98
TPSA739.73 Ų
H-Bond Donors17
H-Bond Acceptors53
Rotatable Bonds51
Heavy Atoms243
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003408.39
LogP ≤ 537.98
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 158227230) is 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1cn(-c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2)cn1.Cc1cnc(Nc2ccc(-c3ncc[nH]3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cc3ccccc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cncn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2cccc(-c3ncn[nH]3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is GDYBYRRSQRMEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S.C27H35N5O2S.C26H30N6O2S.C25H29N7O2S.2C25H28N6O2S.C23H26N8O2S/c1-21-19-30-28(32-24-15-13-23(14-16-24)17-22-9-6-5-7-10-22)33-27(21)31-25-11-8-12-26(18-25)36(34,35)20-29(2,3)4;1-20-18-28-26(30-21-11-13-23(14-12-21)32-15-6-5-7-16-32)31-25(20)29-22-9-8-10-24(17-22)35(33,34)19-27(2,3)4;1-18-14-27-25(30-20-9-11-22(12-10-20)32-15-19(2)28-17-32)31-24(18)29-21-7-6-8-23(13-21)35(33,34)16-26(3,4)5;1-18-13-27-24(30-20-10-8-19(9-11-20)14-32-17-26-16-28-32)31-23(18)29-21-6-5-7-22(12-21)35(33,34)15-25(2,3)4;1-18-16-26-24(29-19-9-11-21(12-10-19)31-14-6-13-27-31)30-23(18)28-20-7-5-8-22(15-20)34(32,33)17-25(2,3)4;1-17-15-28-24(30-19-10-8-18(9-11-19)23-26-12-13-27-23)31-22(17)29-20-6-5-7-21(14-20)34(32,33)16-25(2,3)4;1-15-13-24-22(28-17-8-5-7-16(11-17)21-25-14-26-30-21)29-20(15)27-18-9-6-10-19(12-18)34(32,33)31-23(2,3)4/h5-16,18-19H,17,20H2,1-4H3,(H2,30,31,32,33);8-14,17-18H,5-7,15-16,19H2,1-4H3,(H2,28,29,30,31);6-15,17H,16H2,1-5H3,(H2,27,29,30,31);5-13,16-17H,14-15H2,1-4H3,(H2,27,29,30,31);5-16H,17H2,1-4H3,(H2,26,28,29,30);5-15H,16H2,1-4H3,(H,26,27)(H2,28,29,30,31);5-14,31H,1-4H3,(H,25,26,30)(H2,24,27,28,29).
What are the key properties of 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 3408.39 g/mol, XLogP of 37.98, 51 rotatable bonds, 17 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-[3-(1H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(1H-imidazol-2-yl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158227230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).