1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C189H192ClF5N42O26S — CID 158747333

IUPAC1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C27H26N6O4.C26H27FN6O3.C26H27N5O5.C25H27N5O3.C24H24FN5O4.C23H24FN5O4S.C20H18FN5O2.C18H19ClFN5O/c1-3-24(35)33-13-14-37-23-11-8-19(15-22(23)33)29-26-21(17(2)34)16-28-27(31-26)30-18-6-9-20(10-7-18)32-12-4-5-25(32)36;1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-4-24(33)31-11-12-36-23-10-7-19(15-22(23)31)28-25-21(17(2)32)16-27-26(30-25)29-18-5-8-20(9-6-18)35-14-13-34-3;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-22(31)30-10-11-34-21-9-6-17(14-20(21)30)27-23-19(25)15-26-24(29-23)28-16-4-7-18(8-5-16)33-13-12-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27;1-2-16(26)25-8-4-7-14(11-25)22-17-15(20)10-21-18(24-17)23-13-6-3-5-12(19)9-13/h3,6-11,15-16H,1,4-5,12-14H2,2H3,(H2,28,29,30,31);2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);4-10,15-16H,1,11-14H2,2-3H3,(H2,27,28,29,30);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H2,21,22,23,24)/t;;;;;;;14-/m.......1/s1
InChIKeyINARSSGWUOBMLX-URYJWYRISA-N
MW3630.39 g/mol
LogP33.32
Rot. Bonds71

About 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158747333) has the molecular formula C189H192ClF5N42O26S and a molecular weight of 3630.39 g/mol. Its IUPAC name is 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID158747333
Molecular FormulaC189H192ClF5N42O26S
Molecular Weight3630.39 g/mol
Exact Mass3627.43
IUPAC Name1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C27H26N6O4.C26H27FN6O3.C26H27N5O5.C25H27N5O3.C24H24FN5O4.C23H24FN5O4S.C20H18FN5O2.C18H19ClFN5O/c1-3-24(35)33-13-14-37-23-11-8-19(15-22(23)33)29-26-21(17(2)34)16-28-27(31-26)30-18-6-9-20(10-7-18)32-12-4-5-25(32)36;1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-4-24(33)31-11-12-36-23-10-7-19(15-22(23)31)28-25-21(17(2)32)16-27-26(30-25)29-18-5-8-20(9-6-18)35-14-13-34-3;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-22(31)30-10-11-34-21-9-6-17(14-20(21)30)27-23-19(25)15-26-24(29-23)28-16-4-7-18(8-5-16)33-13-12-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27;1-2-16(26)25-8-4-7-14(11-25)22-17-15(20)10-21-18(24-17)23-13-6-3-5-12(19)9-13/h3,6-11,15-16H,1,4-5,12-14H2,2H3,(H2,28,29,30,31);2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);4-10,15-16H,1,11-14H2,2-3H3,(H2,27,28,29,30);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H2,21,22,23,24)/t;;;;;;;14-/m.......1/s1
InChIKeyINARSSGWUOBMLX-URYJWYRISA-N
XLogP33.32
TPSA827.02 Ų
H-Bond Donors21
H-Bond Acceptors58
Rotatable Bonds71
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003630.39
LogP ≤ 533.32
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 158777919
N-[3-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159861861
N-[5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoro-N-methylacetamide;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160452707
N-[5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoro-N-methylacetamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160456675
N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157278136
N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-fluoro-2-[3-fluoro-4-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157627691
CID 159451134
CID 159451134
N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-fluoro-2-[3-fluoro-4-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160303079
1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 160960894
N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 161593164

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158747333) is 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1.
What is the InChIKey of 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is INARSSGWUOBMLX-URYJWYRISA-N. The full InChI is InChI=1S/C27H26N6O4.C26H27FN6O3.C26H27N5O5.C25H27N5O3.C24H24FN5O4.C23H24FN5O4S.C20H18FN5O2.C18H19ClFN5O/c1-3-24(35)33-13-14-37-23-11-8-19(15-22(23)33)29-26-21(17(2)34)16-28-27(31-26)30-18-6-9-20(10-7-18)32-12-4-5-25(32)36;1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-4-24(33)31-11-12-36-23-10-7-19(15-22(23)31)28-25-21(17(2)32)16-27-26(30-25)29-18-5-8-20(9-6-18)35-14-13-34-3;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-22(31)30-10-11-34-21-9-6-17(14-20(21)30)27-23-19(25)15-26-24(29-23)28-16-4-7-18(8-5-16)33-13-12-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27;1-2-16(26)25-8-4-7-14(11-25)22-17-15(20)10-21-18(24-17)23-13-6-3-5-12(19)9-13/h3,6-11,15-16H,1,4-5,12-14H2,2H3,(H2,28,29,30,31);2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);4-10,15-16H,1,11-14H2,2-3H3,(H2,27,28,29,30);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H2,21,22,23,24)/t;;;;;;;14-/m.......1/s1.
What are the key properties of 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 3630.39 g/mol, XLogP of 33.32, 71 rotatable bonds, 21 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[4-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158747333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).