1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C161H162Cl6F10N28O18 — CID 158937456

IUPAC1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CC(Nc1cc3c(Nc4ccc(C)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCC(C)(C)O)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc5nccn5c4)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC2CCC(C1)N2C(=O)/C=C/CN(C)C
InChIInChI=1S/C29H31Cl2FN4O4.C28H30Cl2FN5O3.C26H24ClF3N4O3.C26H27ClFN5O2.C26H24F4N4O3.C26H26N6O3/c1-4-25(37)36-16-5-6-17(36)12-18(11-16)40-24-13-19-22(14-23(24)39-10-9-29(2,3)38)33-15-34-28(19)35-21-8-7-20(30)26(31)27(21)32;1-35(2)10-4-5-25(37)36-16-6-7-17(36)12-18(11-16)39-24-13-19-22(14-23(24)38-3)32-15-33-28(19)34-21-9-8-20(29)26(30)27(21)31;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-4-23(34)33-16-6-7-17(33)10-15(9-16)31-21-11-18-20(12-22(21)35-3)29-13-30-26(18)32-19-8-5-14(2)24(27)25(19)28;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-3-25(33)32-17-5-6-18(32)11-19(10-17)35-23-12-20-21(13-22(23)34-2)28-15-29-26(20)30-16-4-7-24-27-8-9-31(24)14-16/h4,7-8,13-18,38H,1,5-6,9-12H2,2-3H3,(H,33,34,35);4-5,8-9,13-18H,6-7,10-12H2,1-3H3,(H,32,33,34);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);4-5,8,11-13,15-17,31H,1,6-7,9-10H2,2-3H3,(H,29,30,32);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3-4,7-9,12-15,17-19H,1,5-6,10-11H2,2H3,(H,28,29,30)/b;5-4+;;;;
InChIKeyJJVDYWMZXIOFAX-LPJJUMOJSA-N
MW3179.94 g/mol
LogP33.78
Rot. Bonds41

About 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 158937456) has the molecular formula C161H162Cl6F10N28O18 and a molecular weight of 3179.94 g/mol. Its IUPAC name is 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID158937456
Molecular FormulaC161H162Cl6F10N28O18
Molecular Weight3179.94 g/mol
Exact Mass3175.06
IUPAC Name1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CC(Nc1cc3c(Nc4ccc(C)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCC(C)(C)O)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc5nccn5c4)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC2CCC(C1)N2C(=O)/C=C/CN(C)C
InChIInChI=1S/C29H31Cl2FN4O4.C28H30Cl2FN5O3.C26H24ClF3N4O3.C26H27ClFN5O2.C26H24F4N4O3.C26H26N6O3/c1-4-25(37)36-16-5-6-17(36)12-18(11-16)40-24-13-19-22(14-23(24)39-10-9-29(2,3)38)33-15-34-28(19)35-21-8-7-20(30)26(31)27(21)32;1-35(2)10-4-5-25(37)36-16-6-7-17(36)12-18(11-16)39-24-13-19-22(14-23(24)38-3)32-15-33-28(19)34-21-9-8-20(29)26(30)27(21)31;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-4-23(34)33-16-6-7-17(33)10-15(9-16)31-21-11-18-20(12-22(21)35-3)29-13-30-26(18)32-19-8-5-14(2)24(27)25(19)28;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-3-25(33)32-17-5-6-18(32)11-19(10-17)35-23-12-20-21(13-22(23)34-2)28-15-29-26(20)30-16-4-7-24-27-8-9-31(24)14-16/h4,7-8,13-18,38H,1,5-6,9-12H2,2-3H3,(H,33,34,35);4-5,8-9,13-18H,6-7,10-12H2,1-3H3,(H,32,33,34);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);4-5,8,11-13,15-17,31H,1,6-7,9-10H2,2-3H3,(H,29,30,32);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3-4,7-9,12-15,17-19H,1,5-6,10-11H2,2H3,(H,28,29,30)/b;5-4+;;;;
InChIKeyJJVDYWMZXIOFAX-LPJJUMOJSA-N
XLogP33.78
TPSA503.05 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds41
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003179.94
LogP ≤ 533.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 157401274
1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 157401275
1-[3-[4-(3,4-Dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 157435077
1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 158759559
1-[3-[4-[4-Chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[7-methoxy-4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 158813133
1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]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-[(3S)-oxolan-3-yl]oxyquinazolin-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-[(3R)-oxolan-3-yl]oxyquinazolin-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-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 159140994
CID 159243243
CID 159243243
1-[(1S,5R)-3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 159532659
1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide
CID 160559796
1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 161029506
CID 161049967
CID 161049967
CID 162116532
CID 162116532

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 158937456) is 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(Nc1cc3c(Nc4ccc(C)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCC(C)(C)O)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc5nccn5c4)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC2CCC(C1)N2C(=O)/C=C/CN(C)C.
What is the InChIKey of 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is JJVDYWMZXIOFAX-LPJJUMOJSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4.C28H30Cl2FN5O3.C26H24ClF3N4O3.C26H27ClFN5O2.C26H24F4N4O3.C26H26N6O3/c1-4-25(37)36-16-5-6-17(36)12-18(11-16)40-24-13-19-22(14-23(24)39-10-9-29(2,3)38)33-15-34-28(19)35-21-8-7-20(30)26(31)27(21)32;1-35(2)10-4-5-25(37)36-16-6-7-17(36)12-18(11-16)39-24-13-19-22(14-23(24)38-3)32-15-33-28(19)34-21-9-8-20(29)26(30)27(21)31;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-4-23(34)33-16-6-7-17(33)10-15(9-16)31-21-11-18-20(12-22(21)35-3)29-13-30-26(18)32-19-8-5-14(2)24(27)25(19)28;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-3-25(33)32-17-5-6-18(32)11-19(10-17)35-23-12-20-21(13-22(23)34-2)28-15-29-26(20)30-16-4-7-24-27-8-9-31(24)14-16/h4,7-8,13-18,38H,1,5-6,9-12H2,2-3H3,(H,33,34,35);4-5,8-9,13-18H,6-7,10-12H2,1-3H3,(H,32,33,34);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);4-5,8,11-13,15-17,31H,1,6-7,9-10H2,2-3H3,(H,29,30,32);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3-4,7-9,12-15,17-19H,1,5-6,10-11H2,2H3,(H,28,29,30)/b;5-4+;;;;.
What are the key properties of 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 3179.94 g/mol, XLogP of 33.78, 41 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 158937456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).