tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

C162H173F11N42O19 — CID 161467992

IUPACtert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC(Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1
InChIInChI=1S/C28H32FN5O4.C21H16F4N4O2.C21H19FN6O3.2C19H22FN5O2.2C18H21FN6O2.C18H20FN5O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;2*1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;2*1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12;1-3-16(25)24-8-7-13(11-24)21-17-15(19)10-20-18(23-17)22-12-5-4-6-14(9-12)26-2/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);2*3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);2*3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24);3-6,9-10,13H,1,7-8,11H2,2H3,(H2,20,21,22,23)/t;;;2*14-;2*13-;/m...1010./s1
InChIKeyWCRQUGNJRPFABD-FMFCKVHQSA-N
MW3221.42 g/mol
LogP28.48
Rot. Bonds55

About tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (PubChem CID 161467992) has the molecular formula C162H173F11N42O19 and a molecular weight of 3221.42 g/mol. Its IUPAC name is tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Nametert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
PubChem CID161467992
Molecular FormulaC162H173F11N42O19
Molecular Weight3221.42 g/mol
Exact Mass3219.37
IUPAC Nametert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC(Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1
InChIInChI=1S/C28H32FN5O4.C21H16F4N4O2.C21H19FN6O3.2C19H22FN5O2.2C18H21FN6O2.C18H20FN5O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;2*1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;2*1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12;1-3-16(25)24-8-7-13(11-24)21-17-15(19)10-20-18(23-17)22-12-5-4-6-14(9-12)26-2/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);2*3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);2*3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24);3-6,9-10,13H,1,7-8,11H2,2H3,(H2,20,21,22,23)/t;;;2*14-;2*13-;/m...1010./s1
InChIKeyWCRQUGNJRPFABD-FMFCKVHQSA-N
XLogP28.48
TPSA714.79 Ų
H-Bond Donors17
H-Bond Acceptors54
Rotatable Bonds55
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003221.42
LogP ≤ 528.48
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide
CID 90990081
2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 139565416
N-[3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2,6-difluorophenyl]benzamide
CID 141619610
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157090923
N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 157237752
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]pent-1-en-3-one;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 157260814
tert-butyl N-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157457868
N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-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;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)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 157498382
CID 157541044
CID 157541044
3-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide;3-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide;3-[(3-benzoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide;6-ethyl-5-(oxan-4-ylamino)-3-[[3-(pyridine-4-carbonyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrazine-2-carboxamide;6-ethyl-5-(oxan-4-ylamino)-3-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrazine-2-carboxamide;sulfane
CID 157541195
N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[[5-fluoro-4-(4-phenoxyphenoxy)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 157709416
N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-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
CID 157717585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (CID 161467992) is tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC(Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1.
What is the InChIKey of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is WCRQUGNJRPFABD-FMFCKVHQSA-N. The full InChI is InChI=1S/C28H32FN5O4.C21H16F4N4O2.C21H19FN6O3.2C19H22FN5O2.2C18H21FN6O2.C18H20FN5O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;2*1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;2*1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12;1-3-16(25)24-8-7-13(11-24)21-17-15(19)10-20-18(23-17)22-12-5-4-6-14(9-12)26-2/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);2*3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);2*3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24);3-6,9-10,13H,1,7-8,11H2,2H3,(H2,20,21,22,23)/t;;;2*14-;2*13-;/m...1010./s1.
What are the key properties of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 3221.42 g/mol, XLogP of 28.48, 55 rotatable bonds, 17 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 161467992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).