N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C113H108ClF8N25O10 — CID 161288082

IUPACN-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC/C=C/C(=O)COc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.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)ncc2C)c1
InChIInChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C22H22N4O2.C21H18F3N5O2.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;1-3-8-19(27)15-28-20-12-7-11-18(13-20)24-21-16(2)14-23-22(26-21)25-17-9-5-4-6-10-17;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(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);3-14H,15H2,1-2H3,(H2,23,24,25,26);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,27)(H2,22,24,25,26)/b;;8-3+;;
InChIKeyVFZGXQJXDGNRHY-KSZNXDKKSA-N
MW2163.71 g/mol
LogP25.29
Rot. Bonds39

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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 161288082) has the molecular formula C113H108ClF8N25O10 and a molecular weight of 2163.71 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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID161288082
Molecular FormulaC113H108ClF8N25O10
Molecular Weight2163.71 g/mol
Exact Mass2161.83
IUPAC NameN-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC/C=C/C(=O)COc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.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)ncc2C)c1
InChIInChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C22H22N4O2.C21H18F3N5O2.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;1-3-8-19(27)15-28-20-12-7-11-18(13-20)24-21-16(2)14-23-22(26-21)25-17-9-5-4-6-10-17;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(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);3-14H,15H2,1-2H3,(H2,23,24,25,26);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,27)(H2,22,24,25,26)/b;;8-3+;;
InChIKeyVFZGXQJXDGNRHY-KSZNXDKKSA-N
XLogP25.29
TPSA465.84 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002163.71
LogP ≤ 525.29
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 161288082) 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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C/C=C/C(=O)COc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.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)ncc2C)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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is VFZGXQJXDGNRHY-KSZNXDKKSA-N. The full InChI is InChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C22H22N4O2.C21H18F3N5O2.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;1-3-8-19(27)15-28-20-12-7-11-18(13-20)24-21-16(2)14-23-22(26-21)25-17-9-5-4-6-10-17;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(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);3-14H,15H2,1-2H3,(H2,23,24,25,26);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,27)(H2,22,24,25,26)/b;;8-3+;;.
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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2163.71 g/mol, XLogP of 25.29, 39 rotatable bonds, 16 hydrogen bond donors, and 31 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;(E)-1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one;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-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161288082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).