4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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

C99H113Cl2F6N23O10P4 — CID 159650519

About 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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

4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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 (PubChem CID 159650519) has the molecular formula C99H113Cl2F6N23O10P4 and a molecular weight of 2093.93 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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.

Molecular Properties

• Compound Name: 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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
• PubChem CID: 159650519
• Molecular Formula: C99H113Cl2F6N23O10P4
• Molecular Weight: 2093.93 g/mol
• Exact Mass: 2091.73
• IUPAC Name: 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ncc(P(C)(C)=O)nc2OC)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2OC)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(cnn4Cc4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C28H39ClN9O3P.C27H24F3N6OP.C23H28F3N4OP.C21H22ClN4O5P/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;1-30-17-9-12(20(27)28)5-7-15(17)24-19-14(22)11-23-21(26-19)25-16-8-6-13(32(3,4)29)10-18(16)31-2/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);5-11H,1-4H3,(H,27,28)(H2,23,24,25,26)
• InChIKey: MRMWDXJEIVONHR-UHFFFAOYSA-N
• XLogP: 20.97
• TPSA: 395.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.93
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

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-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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?

The IUPAC name of 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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 (CID 159650519) is 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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.

What is the SMILES notation for 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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?

The canonical SMILES for 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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 is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ncc(P(C)(C)=O)nc2OC)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2OC)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(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-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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?

The InChIKey is MRMWDXJEIVONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN9O3P.C27H24F3N6OP.C23H28F3N4OP.C21H22ClN4O5P/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;1-30-17-9-12(20(27)28)5-7-15(17)24-19-14(22)11-23-21(26-19)25-16-8-6-13(32(3,4)29)10-18(16)31-2/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);5-11H,1-4H3,(H,27,28)(H2,23,24,25,26).

What are the key properties of 4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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?

4-N-(1-adamantyl)-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;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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 has a molecular weight of 2093.93 g/mol, XLogP of 20.97, 29 rotatable bonds, 9 hydrogen bond donors, and 32 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-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;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 is sourced from PubChem (CID 159650519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).