N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C90H83ClF9N21O8 — CID 159119433

About N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159119433) has the molecular formula C90H83ClF9N21O8 and a molecular weight of 1793.23 g/mol. Its IUPAC name is N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159119433
• Molecular Formula: C90H83ClF9N21O8
• Molecular Weight: 1793.23 g/mol
• Exact Mass: 1791.63
• IUPAC Name: N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(F)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
• InChI: InChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C20H15F4N5O2.C19H15F2N5O/c1-2-24(37)33-18-4-3-5-19(14-18)34-25-22(30)16-32-26(36-25)35-20-6-7-23(21(29)15-20)38-17-27-8-11-28(31,12-9-27)13-10-27;1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(27)23-14-4-3-5-15(10-14)24-18-16(21)11-22-19(26-18)25-13-8-6-12(20)7-9-13/h2-7,14-16H,1,8-13,17,31H2,(H,33,37)(H2,32,34,35,36);4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,27)(H2,22,24,25,26)
• InChIKey: KFMQOEYHERPKAB-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 389.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.23
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159119433) is N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(F)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.

What is the InChIKey of N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is KFMQOEYHERPKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C20H15F4N5O2.C19H15F2N5O/c1-2-24(37)33-18-4-3-5-19(14-18)34-25-22(30)16-32-26(36-25)35-20-6-7-23(21(29)15-20)38-17-27-8-11-28(31,12-9-27)13-10-27;1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(27)23-14-4-3-5-15(10-14)24-18-16(21)11-22-19(26-18)25-13-8-6-12(20)7-9-13/h2-7,14-16H,1,8-13,17,31H2,(H,33,37)(H2,32,34,35,36);4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,27)(H2,22,24,25,26).

What are the key properties of N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1793.23 g/mol, XLogP of 20.32, 31 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159119433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).