1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C282H266Cl17F13N48O37 — CID 158994865

IUPAC1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(C#N)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCO.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1[C@@H]2C[C@H]1CN(C(=O)/C=C/CN(C)C)C2
InChIInChI=1S/C30H32Cl2FN5O4.C29H30Cl2FN5O4.C27H28Cl2FN5O3.C25H23Cl2FN4O4.C25H23Cl2FN4O3.C25H22ClF3N4O4.C25H22ClN5O3.C24H21Cl2FN4O3.C24H21ClF2N4O3.2C24H22ClFN4O3/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33;1-2-25(38)37-14-17-11-18(15-37)28(17)41-24-12-19-22(13-23(24)40-10-7-36-5-8-39-9-6-36)33-16-34-29(19)35-21-4-3-20(30)26(31)27(21)32;1-34(2)8-4-5-23(36)35-12-15-9-16(13-35)26(15)38-22-10-17-20(11-21(22)37-3)31-14-32-27(17)33-19-7-6-18(28)24(29)25(19)30;1-2-21(34)32-10-13-7-14(11-32)24(13)36-20-8-15-18(9-19(20)35-6-5-33)29-12-30-25(15)31-17-4-3-16(26)22(27)23(17)28;1-3-22(33)32-13-4-5-14(32)9-15(8-13)35-21-10-16-19(11-20(21)34-2)29-12-30-25(16)31-18-7-6-17(26)23(27)24(18)28;1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-3-23(32)31-11-15-6-16(12-31)24(15)34-22-8-18-20(9-21(22)33-2)28-13-29-25(18)30-17-5-4-14(10-27)19(26)7-17;1-3-20(32)31-9-12-6-13(10-31)23(12)34-19-7-14-17(8-18(19)33-2)28-11-29-24(14)30-16-5-4-15(25)21(26)22(16)27;1-3-20(32)31-9-12-6-13(10-31)23(12)34-19-7-14-17(8-18(19)33-2)28-11-29-24(14)30-16-5-4-15(26)21(25)22(16)27;1-3-22(31)30-10-13-6-14(11-30)23(13)33-21-8-16-19(9-20(21)32-2)27-12-28-24(16)29-15-4-5-18(26)17(25)7-15;1-3-21(31)30-10-13-7-14(11-30)23(13)33-20-8-15-18(9-19(20)32-2)27-12-28-24(15)29-17-6-4-5-16(25)22(17)26/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36);2-4,12-13,16-18,28H,1,5-11,14-15H2,(H,33,34,35);4-7,10-11,14-16,26H,8-9,12-13H2,1-3H3,(H,31,32,33);2-4,8-9,12-14,24,33H,1,5-7,10-11H2,(H,29,30,31);3,6-7,10-15H,1,4-5,8-9H2,2H3,(H,29,30,31);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,30,31,32);3-5,7-9,13,15-16,24H,1,6,11-12H2,2H3,(H,28,29,30);2*3-5,7-8,11-13,23H,1,6,9-10H2,2H3,(H,28,29,30);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,27,28,29);3-6,8-9,12-14,23H,1,7,10-11H2,2H3,(H,27,28,29)/b;;5-4+;;;;;;;;/t18-,19+,29?;17-,18+,28?;15-,16+,26?;13-,14+,24?;13-,14+,15?;13-,14+,23?;15-,16+,24?;2*12-,13+,23?;2*13-,14+,23?
InChIKeyJQPPNKRPZRJHBO-XQPMAXSJSA-N
MW5769.20 g/mol
LogP54.76
Rot. Bonds78

About 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 158994865) has the molecular formula C282H266Cl17F13N48O37 and a molecular weight of 5769.20 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
PubChem CID158994865
Molecular FormulaC282H266Cl17F13N48O37
Molecular Weight5769.20 g/mol
Exact Mass5757.49
IUPAC Name1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(C#N)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCO.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1[C@@H]2C[C@H]1CN(C(=O)/C=C/CN(C)C)C2
InChIInChI=1S/C30H32Cl2FN5O4.C29H30Cl2FN5O4.C27H28Cl2FN5O3.C25H23Cl2FN4O4.C25H23Cl2FN4O3.C25H22ClF3N4O4.C25H22ClN5O3.C24H21Cl2FN4O3.C24H21ClF2N4O3.2C24H22ClFN4O3/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33;1-2-25(38)37-14-17-11-18(15-37)28(17)41-24-12-19-22(13-23(24)40-10-7-36-5-8-39-9-6-36)33-16-34-29(19)35-21-4-3-20(30)26(31)27(21)32;1-34(2)8-4-5-23(36)35-12-15-9-16(13-35)26(15)38-22-10-17-20(11-21(22)37-3)31-14-32-27(17)33-19-7-6-18(28)24(29)25(19)30;1-2-21(34)32-10-13-7-14(11-32)24(13)36-20-8-15-18(9-19(20)35-6-5-33)29-12-30-25(15)31-17-4-3-16(26)22(27)23(17)28;1-3-22(33)32-13-4-5-14(32)9-15(8-13)35-21-10-16-19(11-20(21)34-2)29-12-30-25(16)31-18-7-6-17(26)23(27)24(18)28;1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-3-23(32)31-11-15-6-16(12-31)24(15)34-22-8-18-20(9-21(22)33-2)28-13-29-25(18)30-17-5-4-14(10-27)19(26)7-17;1-3-20(32)31-9-12-6-13(10-31)23(12)34-19-7-14-17(8-18(19)33-2)28-11-29-24(14)30-16-5-4-15(25)21(26)22(16)27;1-3-20(32)31-9-12-6-13(10-31)23(12)34-19-7-14-17(8-18(19)33-2)28-11-29-24(14)30-16-5-4-15(26)21(25)22(16)27;1-3-22(31)30-10-13-6-14(11-30)23(13)33-21-8-16-19(9-20(21)32-2)27-12-28-24(16)29-15-4-5-18(26)17(25)7-15;1-3-21(31)30-10-13-7-14(11-30)23(13)33-20-8-15-18(9-19(20)32-2)27-12-28-24(15)29-17-6-4-5-16(25)22(17)26/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36);2-4,12-13,16-18,28H,1,5-11,14-15H2,(H,33,34,35);4-7,10-11,14-16,26H,8-9,12-13H2,1-3H3,(H,31,32,33);2-4,8-9,12-14,24,33H,1,5-7,10-11H2,(H,29,30,31);3,6-7,10-15H,1,4-5,8-9H2,2H3,(H,29,30,31);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,30,31,32);3-5,7-9,13,15-16,24H,1,6,11-12H2,2H3,(H,28,29,30);2*3-5,7-8,11-13,23H,1,6,9-10H2,2H3,(H,28,29,30);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,27,28,29);3-6,8-9,12-14,23H,1,7,10-11H2,2H3,(H,27,28,29)/b;;5-4+;;;;;;;;/t18-,19+,29?;17-,18+,28?;15-,16+,26?;13-,14+,24?;13-,14+,15?;13-,14+,23?;15-,16+,24?;2*12-,13+,23?;2*13-,14+,23?
InChIKeyJQPPNKRPZRJHBO-XQPMAXSJSA-N
XLogP54.76
TPSA923.81 Ų
H-Bond Donors12
H-Bond Acceptors74
Rotatable Bonds78
Heavy Atoms397
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005769.20
LogP ≤ 554.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1074

Analyze 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 158994865) is 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(C#N)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCO.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1[C@@H]2C[C@H]1CN(C(=O)/C=C/CN(C)C)C2.
What is the InChIKey of 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The InChIKey is JQPPNKRPZRJHBO-XQPMAXSJSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O4.C29H30Cl2FN5O4.C27H28Cl2FN5O3.C25H23Cl2FN4O4.C25H23Cl2FN4O3.C25H22ClF3N4O4.C25H22ClN5O3.C24H21Cl2FN4O3.C24H21ClF2N4O3.2C24H22ClFN4O3/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33;1-2-25(38)37-14-17-11-18(15-37)28(17)41-24-12-19-22(13-23(24)40-10-7-36-5-8-39-9-6-36)33-16-34-29(19)35-21-4-3-20(30)26(31)27(21)32;1-34(2)8-4-5-23(36)35-12-15-9-16(13-35)26(15)38-22-10-17-20(11-21(22)37-3)31-14-32-27(17)33-19-7-6-18(28)24(29)25(19)30;1-2-21(34)32-10-13-7-14(11-32)24(13)36-20-8-15-18(9-19(20)35-6-5-33)29-12-30-25(15)31-17-4-3-16(26)22(27)23(17)28;1-3-22(33)32-13-4-5-14(32)9-15(8-13)35-21-10-16-19(11-20(21)34-2)29-12-30-25(16)31-18-7-6-17(26)23(27)24(18)28;1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-3-23(32)31-11-15-6-16(12-31)24(15)34-22-8-18-20(9-21(22)33-2)28-13-29-25(18)30-17-5-4-14(10-27)19(26)7-17;1-3-20(32)31-9-12-6-13(10-31)23(12)34-19-7-14-17(8-18(19)33-2)28-11-29-24(14)30-16-5-4-15(25)21(26)22(16)27;1-3-20(32)31-9-12-6-13(10-31)23(12)34-19-7-14-17(8-18(19)33-2)28-11-29-24(14)30-16-5-4-15(26)21(25)22(16)27;1-3-22(31)30-10-13-6-14(11-30)23(13)33-21-8-16-19(9-20(21)32-2)27-12-28-24(16)29-15-4-5-18(26)17(25)7-15;1-3-21(31)30-10-13-7-14(11-30)23(13)33-20-8-15-18(9-19(20)32-2)27-12-28-24(15)29-17-6-4-5-16(25)22(17)26/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36);2-4,12-13,16-18,28H,1,5-11,14-15H2,(H,33,34,35);4-7,10-11,14-16,26H,8-9,12-13H2,1-3H3,(H,31,32,33);2-4,8-9,12-14,24,33H,1,5-7,10-11H2,(H,29,30,31);3,6-7,10-15H,1,4-5,8-9H2,2H3,(H,29,30,31);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,30,31,32);3-5,7-9,13,15-16,24H,1,6,11-12H2,2H3,(H,28,29,30);2*3-5,7-8,11-13,23H,1,6,9-10H2,2H3,(H,28,29,30);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,27,28,29);3-6,8-9,12-14,23H,1,7,10-11H2,2H3,(H,27,28,29)/b;;5-4+;;;;;;;;/t18-,19+,29?;17-,18+,28?;15-,16+,26?;13-,14+,24?;13-,14+,15?;13-,14+,23?;15-,16+,24?;2*12-,13+,23?;2*13-,14+,23?.
What are the key properties of 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 5769.20 g/mol, XLogP of 54.76, 78 rotatable bonds, 12 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 158994865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).