4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone

C119H129ClF12N27O10P5 — CID 160874228

About 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone

4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 160874228) has the molecular formula C119H129ClF12N27O10P5 and a molecular weight of 2515.82 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

• Compound Name: 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone
• PubChem CID: 160874228
• Molecular Formula: C119H129ClF12N27O10P5
• Molecular Weight: 2515.82 g/mol
• Exact Mass: 2513.86
• IUPAC Name: 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone
• SMILES: CC(=O)c1cccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ncc(P(C)(C)=O)nc2OC)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C28H39ClN9O3P.C27H24F3N6OP.C23H28F3N4OP.C21H20F3N4O2P.C20H18F3N4O3P/c1-36-12-14-38(15-13-36)19-8-10-37(11-9-19)20-6-7-22(23(16-20)40-2)32-28-31-17-21(29)25(35-28)34-26-27(41-3)33-24(18-30-26)42(4,5)39;1-38(2,37)22-11-8-20(9-12-22)34-26-31-16-23(27(28,29)30)25(35-26)33-21-10-13-24-19(14-21)15-32-36(24)17-18-6-4-3-5-7-18;1-32(2,31)18-5-3-17(4-6-18)28-21-27-13-19(23(24,25)26)20(29-21)30-22-10-14-7-15(11-22)9-16(8-14)12-22;1-13(29)14-5-4-6-16(11-14)26-19-18(21(22,23)24)12-25-20(28-19)27-15-7-9-17(10-8-15)31(2,3)30;1-31(2,28)14-6-3-12(4-7-14)26-19-24-10-15(20(21,22)23)18(27-19)25-13-5-8-16-17(9-13)30-11-29-16/h6-7,16-19H,8-15H2,1-5H3,(H2,30,31,32,34,35);3-16H,17H2,1-2H3,(H2,31,33,34,35);3-6,13-16H,7-12H2,1-2H3,(H2,27,28,29,30);4-12H,1-3H3,(H2,25,26,27,28);3-10H,11H2,1-2H3,(H2,24,25,26,27)
• InChIKey: SMDZCYIRIKEYEO-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 441.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2515.82
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?

The IUPAC name of 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone (CID 160874228) is 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone.

What is the SMILES notation for 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?

The canonical SMILES for 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ncc(P(C)(C)=O)nc2OC)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)cc1.

What is the InChIKey of 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?

The InChIKey is SMDZCYIRIKEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN9O3P.C27H24F3N6OP.C23H28F3N4OP.C21H20F3N4O2P.C20H18F3N4O3P/c1-36-12-14-38(15-13-36)19-8-10-37(11-9-19)20-6-7-22(23(16-20)40-2)32-28-31-17-21(29)25(35-28)34-26-27(41-3)33-24(18-30-26)42(4,5)39;1-38(2,37)22-11-8-20(9-12-22)34-26-31-16-23(27(28,29)30)25(35-26)33-21-10-13-24-19(14-21)15-32-36(24)17-18-6-4-3-5-7-18;1-32(2,31)18-5-3-17(4-6-18)28-21-27-13-19(23(24,25)26)20(29-21)30-22-10-14-7-15(11-22)9-16(8-14)12-22;1-13(29)14-5-4-6-16(11-14)26-19-18(21(22,23)24)12-25-20(28-19)27-15-7-9-17(10-8-15)31(2,3)30;1-31(2,28)14-6-3-12(4-7-14)26-19-24-10-15(20(21,22)23)18(27-19)25-13-5-8-16-17(9-13)30-11-29-16/h6-7,16-19H,8-15H2,1-5H3,(H2,30,31,32,34,35);3-16H,17H2,1-2H3,(H2,31,33,34,35);3-6,13-16H,7-12H2,1-2H3,(H2,27,28,29,30);4-12H,1-3H3,(H2,25,26,27,28);3-10H,11H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?

4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 2515.82 g/mol, XLogP of 26.78, 32 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 160874228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).