N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C111H123F7N28O13 — CID 158377575

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158377575) has the molecular formula C111H123F7N28O13 and a molecular weight of 2190.37 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158377575
• Molecular Formula: C111H123F7N28O13
• Molecular Weight: 2190.37 g/mol
• Exact Mass: 2188.97
• IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)F)ncc2C)c1
• InChI: InChI=1S/C30H37N7O3.C27H28F3N7O3.C27H29F2N7O4.C27H29F2N7O3/c1-7-26(38)32-21-9-8-10-22(17-21)33-27-20(2)19-31-29(35-27)34-24-12-11-23(18-25(24)40-6)36-13-15-37(16-14-36)28(39)30(3,4)5;1-4-24(39)32-19-6-5-7-20(14-19)33-25-17(2)16-31-26(35-25)34-22-9-8-21(15-23(22)40-27(28,29)30)37-12-10-36(11-13-37)18(3)38;1-3-23(38)31-18-5-4-6-19(13-18)32-25-17(2)15-30-27(34-25)33-21-8-7-20(14-22(21)40-26(28)29)35-9-11-36(12-10-35)24(39)16-37;1-4-24(38)31-19-6-5-7-20(14-19)32-25-17(2)16-30-27(34-25)33-22-9-8-21(15-23(22)39-26(28)29)36-12-10-35(11-13-36)18(3)37/h7-12,17-19H,1,13-16H2,2-6H3,(H,32,38)(H2,31,33,34,35);4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35);3-8,13-15,26,37H,1,9-12,16H2,2H3,(H,31,38)(H2,30,32,33,34);4-9,14-16,26H,1,10-13H2,2-3H3,(H,31,38)(H2,30,32,33,34)
• InChIKey: GVJVODFSLRRGPX-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 467.11 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 35
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2190.37
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158377575) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)F)ncc2C)c1.

What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GVJVODFSLRRGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3.C27H28F3N7O3.C27H29F2N7O4.C27H29F2N7O3/c1-7-26(38)32-21-9-8-10-22(17-21)33-27-20(2)19-31-29(35-27)34-24-12-11-23(18-25(24)40-6)36-13-15-37(16-14-36)28(39)30(3,4)5;1-4-24(39)32-19-6-5-7-20(14-19)33-25-17(2)16-31-26(35-25)34-22-9-8-21(15-23(22)40-27(28,29)30)37-12-10-36(11-13-37)18(3)38;1-3-23(38)31-18-5-4-6-19(13-18)32-25-17(2)15-30-27(34-25)33-21-8-7-20(14-22(21)40-26(28)29)35-9-11-36(12-10-35)24(39)16-37;1-4-24(38)31-19-6-5-7-20(14-19)32-25-17(2)16-30-27(34-25)33-22-9-8-21(15-23(22)39-26(28)29)36-12-10-35(11-13-36)18(3)37/h7-12,17-19H,1,13-16H2,2-6H3,(H,32,38)(H2,31,33,34,35);4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35);3-8,13-15,26,37H,1,9-12,16H2,2H3,(H,31,38)(H2,30,32,33,34);4-9,14-16,26H,1,10-13H2,2-3H3,(H,31,38)(H2,30,32,33,34).

What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2190.37 g/mol, XLogP of 18.37, 35 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158377575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).