N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C177H162ClF16N41O16 — CID 162099854

IUPACN-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C/C=C/C(=O)c1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)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.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccnc(OC)c3)ncc2F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C22H20F3N5O2.C22H19F3N4O2.2C21H18F3N5O2.C21H17N5O.C19H17FN6O2/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;1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;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;1-3-5-18(30)13-6-4-7-14(8-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-9-16(31-2)11-25-10-15;1-2-19(27)12-15-8-10-18(11-9-15)24-20-16(13-22)14-23-21(26-20)25-17-6-4-3-5-7-17;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-21-17(10-14)28-2/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);4-12H,1-3H3,(H2,27,28,29,30);3-13H,1-2H3,(H2,26,27,28,29);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-12H,1-2H3,(H2,26,27,28,29);2-11,14H,1,12H2,(H2,23,24,25,26);3-11H,1H2,2H3,(H,23,27)(H2,21,22,24,25,26)/b;;;6-3+;;5-3+;;
InChIKeyZESSTHDAECPRET-JGYAMBNLSA-N
MW3458.93 g/mol
LogP40.32
Rot. Bonds60

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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 162099854) has the molecular formula C177H162ClF16N41O16 and a molecular weight of 3458.93 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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID162099854
Molecular FormulaC177H162ClF16N41O16
Molecular Weight3458.93 g/mol
Exact Mass3456.26
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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C/C=C/C(=O)c1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)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.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccnc(OC)c3)ncc2F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C22H20F3N5O2.C22H19F3N4O2.2C21H18F3N5O2.C21H17N5O.C19H17FN6O2/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;1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;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;1-3-5-18(30)13-6-4-7-14(8-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-9-16(31-2)11-25-10-15;1-2-19(27)12-15-8-10-18(11-9-15)24-20-16(13-22)14-23-21(26-20)25-17-6-4-3-5-7-17;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-21-17(10-14)28-2/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);4-12H,1-3H3,(H2,27,28,29,30);3-13H,1-2H3,(H2,26,27,28,29);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-12H,1-2H3,(H2,26,27,28,29);2-11,14H,1,12H2,(H2,23,24,25,26);3-11H,1H2,2H3,(H,23,27)(H2,21,22,24,25,26)/b;;;6-3+;;5-3+;;
InChIKeyZESSTHDAECPRET-JGYAMBNLSA-N
XLogP40.32
TPSA756.72 Ų
H-Bond Donors22
H-Bond Acceptors53
Rotatable Bonds60
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003458.93
LogP ≤ 540.32
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1053

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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 162099854) 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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C/C=C/C(=O)c1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)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.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccnc(OC)c3)ncc2F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ZESSTHDAECPRET-JGYAMBNLSA-N. The full InChI is InChI=1S/C28H30F2N6O2.C23H23ClFN5O3.C22H20F3N5O2.C22H19F3N4O2.2C21H18F3N5O2.C21H17N5O.C19H17FN6O2/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;1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;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;1-3-5-18(30)13-6-4-7-14(8-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-9-16(31-2)11-25-10-15;1-2-19(27)12-15-8-10-18(11-9-15)24-20-16(13-22)14-23-21(26-20)25-17-6-4-3-5-7-17;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-21-17(10-14)28-2/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);4-12H,1-3H3,(H2,27,28,29,30);3-13H,1-2H3,(H2,26,27,28,29);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-12H,1-2H3,(H2,26,27,28,29);2-11,14H,1,12H2,(H2,23,24,25,26);3-11H,1H2,2H3,(H,23,27)(H2,21,22,24,25,26)/b;;;6-3+;;5-3+;;.
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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 3458.93 g/mol, XLogP of 40.32, 60 rotatable bonds, 22 hydrogen bond donors, and 53 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;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;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-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162099854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).