1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide

C102H119Cl4F6N17O13P4S3 — CID 159357362

About 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide

1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide (PubChem CID 159357362) has the molecular formula C102H119Cl4F6N17O13P4S3 and a molecular weight of 2267.08 g/mol. Its IUPAC name is 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide
• PubChem CID: 159357362
• Molecular Formula: C102H119Cl4F6N17O13P4S3
• Molecular Weight: 2267.08 g/mol
• Exact Mass: 2263.59
• IUPAC Name: 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)N(C)CCP(C)(C)=O)cc2)ncc1C1CC1.CCP(=O)(CC)Oc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c1.COc1cc(NCCP(=O)(C(C)C)C(C)C)ccc1Nc1cc(SCc2cccc(C(F)(F)F)c2)c(Cl)cn1.CP(C)(=O)CCC(=O)c1cccc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3C(=O)C(F)(F)F)n2)c1
• InChI: InChI=1S/C29H38N5O4PS.C28H34ClF3N3O2PS.C23H20Cl2F3N4O3P.C22H27ClN5O4PS/c1-20(2)40(37,38)26-9-7-6-8-25(26)32-28-24(22-12-13-22)19-30-29(33-28)31-23-14-10-21(11-15-23)18-27(35)34(3)16-17-39(4,5)36;1-18(2)38(36,19(3)4)12-11-33-22-9-10-24(25(14-22)37-5)35-27-15-26(23(29)16-34-27)39-17-20-7-6-8-21(13-20)28(30,31)32;1-36(2,35)9-8-19(33)13-4-3-5-15(10-13)30-22-29-12-17(25)21(32-22)31-18-7-6-14(24)11-16(18)20(34)23(26,27)28;1-5-33(29,6-2)32-17-11-9-10-16(14-17)25-22-24-15-18(23)21(27-22)26-19-12-7-8-13-20(19)34(30,31)28(3)4/h6-11,14-15,19-20,22H,12-13,16-18H2,1-5H3,(H2,30,31,32,33);6-10,13-16,18-19,33H,11-12,17H2,1-5H3,(H,34,35);3-7,10-12H,8-9H2,1-2H3,(H2,29,30,31,32);7-15H,5-6H2,1-4H3,(H2,24,25,26,27)
• InChIKey: LICCTZABJAANIG-UHFFFAOYSA-N
• XLogP: 27.81
• TPSA: 399.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2267.08
LogP ≤ 5	27.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide?

The IUPAC name of 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide (CID 159357362) is 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide.

What is the SMILES notation for 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide?

The canonical SMILES for 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)N(C)CCP(C)(C)=O)cc2)ncc1C1CC1.CCP(=O)(CC)Oc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c1.COc1cc(NCCP(=O)(C(C)C)C(C)C)ccc1Nc1cc(SCc2cccc(C(F)(F)F)c2)c(Cl)cn1.CP(C)(=O)CCC(=O)c1cccc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3C(=O)C(F)(F)F)n2)c1.

What is the InChIKey of 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide?

The InChIKey is LICCTZABJAANIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N5O4PS.C28H34ClF3N3O2PS.C23H20Cl2F3N4O3P.C22H27ClN5O4PS/c1-20(2)40(37,38)26-9-7-6-8-25(26)32-28-24(22-12-13-22)19-30-29(33-28)31-23-14-10-21(11-15-23)18-27(35)34(3)16-17-39(4,5)36;1-18(2)38(36,19(3)4)12-11-33-22-9-10-24(25(14-22)37-5)35-27-15-26(23(29)16-34-27)39-17-20-7-6-8-21(13-20)28(30,31)32;1-36(2,35)9-8-19(33)13-4-3-5-15(10-13)30-22-29-12-17(25)21(32-22)31-18-7-6-14(24)11-16(18)20(34)23(26,27)28;1-5-33(29,6-2)32-17-11-9-10-16(14-17)25-22-24-15-18(23)21(27-22)26-19-12-7-8-13-20(19)34(30,31)28(3)4/h6-11,14-15,19-20,22H,12-13,16-18H2,1-5H3,(H2,30,31,32,33);6-10,13-16,18-19,33H,11-12,17H2,1-5H3,(H,34,35);3-7,10-12H,8-9H2,1-2H3,(H2,29,30,31,32);7-15H,5-6H2,1-4H3,(H2,24,25,26,27).

What are the key properties of 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide?

1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide has a molecular weight of 2267.08 g/mol, XLogP of 27.81, 43 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-chloro-4-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]amino]phenyl]-3-dimethylphosphorylpropan-1-one;2-[[5-chloro-2-(3-diethylphosphoryloxyanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;1-N-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]-4-N-[2-di(propan-2-yl)phosphorylethyl]-2-methoxybenzene-1,4-diamine;2-[4-[[5-cyclopropyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-(2-dimethylphosphorylethyl)-N-methylacetamide is sourced from PubChem (CID 159357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).