N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C85H98F3N21O9 — CID 159382838

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)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-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159382838) has the molecular formula C85H98F3N21O9 and a molecular weight of 1614.85 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159382838
• Molecular Formula: C85H98F3N21O9
• Molecular Weight: 1614.85 g/mol
• Exact Mass: 1613.78
• IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-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)CC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)(F)F)ncc2C)c1
• InChI: InChI=1S/C30H37N7O3.C28H33N7O3.C27H28F3N7O3/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;1-5-25(36)30-20-8-7-9-21(16-20)31-27-19(3)18-29-28(33-27)32-23-11-10-22(17-24(23)38-4)34-12-14-35(15-13-34)26(37)6-2;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/h7-12,17-19H,1,13-16H2,2-6H3,(H,32,38)(H2,31,33,34,35);5,7-11,16-18H,1,6,12-15H2,2-4H3,(H,30,36)(H2,29,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: LLCZNNGPQGSAQA-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 335.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.85
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159382838) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-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)CC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)(F)F)ncc2C)c1.

What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LLCZNNGPQGSAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3.C28H33N7O3.C27H28F3N7O3/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;1-5-25(36)30-20-8-7-9-21(16-20)31-27-19(3)18-29-28(33-27)32-23-11-10-22(17-24(23)38-4)34-12-14-35(15-13-34)26(37)6-2;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/h7-12,17-19H,1,13-16H2,2-6H3,(H,32,38)(H2,31,33,34,35);5,7-11,16-18H,1,6,12-15H2,2-4H3,(H,30,36)(H2,29,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35).

What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)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-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1614.85 g/mol, XLogP of 14.53, 25 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)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-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159382838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).