2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C113H138Cl3F3N27O18P5S2 — CID 158306152

About 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158306152) has the molecular formula C113H138Cl3F3N27O18P5S2 and a molecular weight of 2544.87 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 158306152
• Molecular Formula: C113H138Cl3F3N27O18P5S2
• Molecular Weight: 2544.87 g/mol
• Exact Mass: 2541.79
• IUPAC Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(O)O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(C)=O)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CCCC2C(N)=O)n1.COc1nc(P(C)(C)=O)cnc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCOCC4)cc3)n2)cc1
• InChI: InChI=1S/C27H35ClN7O4P.C24H29N4O5PS.C23H25F3N5O2P.C20H24ClN6O4PS.C19H25ClN5O3P/c1-33-13-15-35(16-14-33)19-9-11-34(12-10-19)20-7-8-22(24(17-20)39-2)31-27-29-18-21(28)26(32-27)30-23-5-3-4-6-25(23)40(36,37)38;1-15(2)35(31,32)22-10-8-7-9-20(22)26-23-18(16(3)29)14-25-24(28-23)27-19-12-11-17(34(5,6)30)13-21(19)33-4;1-34(2,32)19-9-5-17(6-10-19)29-22-27-15-20(23(24,25)26)21(30-22)28-16-3-7-18(8-4-16)31-11-13-33-14-12-31;1-12(2)33(29,30)15-9-7-6-8-14(15)24-17-13(21)10-23-20(26-17)27-18-19(31-3)25-16(11-22-18)32(4,5)28;1-28-16-9-11(29(2,3)27)7-8-15(16)24-19-22-10-13(20)18(25-19)23-14-6-4-5-12(14)17(21)26/h3-8,17-19H,9-16H2,1-2H3,(H2,36,37,38)(H2,29,30,31,32);7-15H,1-6H3,(H2,25,26,27,28);3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);6-12H,1-5H3,(H2,22,23,24,26,27);7-10,12,14H,4-6H2,1-3H3,(H2,21,26)(H2,22,23,24,25)
• InChIKey: GNCIMCSXZHUDSC-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 588.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 42
• Rotatable Bonds: 38
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2544.87
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158306152) is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(O)O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(C)=O)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CCCC2C(N)=O)n1.COc1nc(P(C)(C)=O)cnc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCOCC4)cc3)n2)cc1.

What is the InChIKey of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GNCIMCSXZHUDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN7O4P.C24H29N4O5PS.C23H25F3N5O2P.C20H24ClN6O4PS.C19H25ClN5O3P/c1-33-13-15-35(16-14-33)19-9-11-34(12-10-19)20-7-8-22(24(17-20)39-2)31-27-29-18-21(28)26(32-27)30-23-5-3-4-6-25(23)40(36,37)38;1-15(2)35(31,32)22-10-8-7-9-20(22)26-23-18(16(3)29)14-25-24(28-23)27-19-12-11-17(34(5,6)30)13-21(19)33-4;1-34(2,32)19-9-5-17(6-10-19)29-22-27-15-20(23(24,25)26)21(30-22)28-16-3-7-18(8-4-16)31-11-13-33-14-12-31;1-12(2)33(29,30)15-9-7-6-8-14(15)24-17-13(21)10-23-20(26-17)27-18-19(31-3)25-16(11-22-18)32(4,5)28;1-28-16-9-11(29(2,3)27)7-8-15(16)24-19-22-10-13(20)18(25-19)23-14-6-4-5-12(14)17(21)26/h3-8,17-19H,9-16H2,1-2H3,(H2,36,37,38)(H2,29,30,31,32);7-15H,1-6H3,(H2,25,26,27,28);3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);6-12H,1-5H3,(H2,22,23,24,26,27);7-10,12,14H,4-6H2,1-3H3,(H2,21,26)(H2,22,23,24,25).

What are the key properties of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2544.87 g/mol, XLogP of 20.36, 38 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;5-chloro-2-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]phosphonic acid;1-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158306152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).