6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C104H109Cl2F12N25O10P4S — CID 159542866

About 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 159542866) has the molecular formula C104H109Cl2F12N25O10P4S and a molecular weight of 2324.03 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 159542866
• Molecular Formula: C104H109Cl2F12N25O10P4S
• Molecular Weight: 2324.03 g/mol
• Exact Mass: 2321.66
• IUPAC Name: 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CC=CCC2C(N)=O)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1
• InChI: InChI=1S/C23H25F3N5O2P.C21H20F3N7O3S.C21H22F3N4OP.C20H25ClN5O3P.C19H17ClF3N4OP/c1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15;1-29-17-10-12(30(2,3)28)8-9-16(17)25-20-23-11-14(21)19(26-20)24-15-7-5-4-6-13(15)18(22)27;1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28);4-5,8-11,13,15H,6-7H2,1-3H3,(H2,22,27)(H2,23,24,25,26);3-11H,1-2H3,(H2,24,25,26,27)
• InChIKey: MEKXZZPDGSHTFE-UHFFFAOYSA-N
• XLogP: 22.59
• TPSA: 461.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2324.03
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The IUPAC name of 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 159542866) is 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CC=CCC2C(N)=O)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1.

What is the InChIKey of 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The InChIKey is MEKXZZPDGSHTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N5O2P.C21H20F3N7O3S.C21H22F3N4OP.C20H25ClN5O3P.C19H17ClF3N4OP/c1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15;1-29-17-10-12(30(2,3)28)8-9-16(17)25-20-23-11-14(21)19(26-20)24-15-7-5-4-6-13(15)18(22)27;1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28);4-5,8-11,13,15H,6-7H2,1-3H3,(H2,22,27)(H2,23,24,25,26);3-11H,1-2H3,(H2,24,25,26,27).

What are the key properties of 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 2324.03 g/mol, XLogP of 22.59, 32 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 159542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).