(E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride

C184H181F3N40O13 — CID 158591056

IUPAC(E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride
SMILESC/C(=C\[C@H]1CCCN1C)C(=O)Cc1ccc2ncnc(Nc3ccc(OC4=CC5NN=CN5C=N4)c(C)c3)c2c1.CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\C4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\C4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2cc[nH]c2c1.F
InChIInChI=1S/C32H32N6O3.C32H31N5O2.C31H29FN6O2.C30H32N8O2.C30H29N7O2.C29H27FN8O2.FH/c1-3-40-30-19-28-27(17-22(30)16-25(39)8-6-23-5-4-11-33-23)32(36-20-35-28)37-24-7-9-29(21(2)15-24)41-26-10-13-38-14-12-34-31(38)18-26;1-21-16-24(7-12-31(21)39-27-10-6-23-13-14-33-30(23)19-27)36-32-28-18-22(5-11-29(28)34-20-35-32)17-26(38)9-8-25-4-3-15-37(25)2;1-20-14-22(6-8-29(20)40-24-9-12-38-13-10-33-30(38)18-24)36-31-25-15-21(5-7-27(25)34-19-35-31)16-28(39)26(32)17-23-4-3-11-37(23)2;1-19(12-23-5-4-10-37(23)3)26(39)14-21-6-8-25-24(13-21)30(32-16-31-25)35-22-7-9-27(20(2)11-22)40-29-15-28-36-34-18-38(28)17-33-29;1-20-14-22(6-10-27(20)39-29-17-28-31-11-13-37(28)19-34-29)35-30-25-16-21(5-9-26(25)32-18-33-30)15-24(38)8-7-23-4-3-12-36(23)2;1-18-10-20(6-8-26(18)40-28-14-27-36-34-17-38(27)16-33-28)35-29-22-11-19(5-7-24(22)31-15-32-29)12-25(39)23(30)13-21-4-3-9-37(21)2;/h6-10,12-15,17-20,23,33H,3-5,11,16H2,1-2H3,(H,35,36,37);5-14,16,18-20,25,33H,3-4,15,17H2,1-2H3,(H,34,35,36);5-10,12-15,17-19,23H,3-4,11,16H2,1-2H3,(H,34,35,36);6-9,11-13,15-18,23,28,36H,4-5,10,14H2,1-3H3,(H,31,32,35);5-11,13-14,16-19,23H,3-4,12,15H2,1-2H3,(H,32,33,35);5-8,10-11,13-17,21H,3-4,9,12H2,1-2H3,(H,31,32,35);1H/b8-6+;9-8+;26-17+;19-12+;8-7+;23-13+;/t23-;25-;;23-,28?;23-;;/m11.11../s1
InChIKeyHULHXKNHPRSOEH-GNIUIDBSSA-N
MW3217.73 g/mol
LogP33.51
Rot. Bonds50

About (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride

(E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride (PubChem CID 158591056) has the molecular formula C184H181F3N40O13 and a molecular weight of 3217.73 g/mol. Its IUPAC name is (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride.

Molecular Properties

Compound Name(E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride
PubChem CID158591056
Molecular FormulaC184H181F3N40O13
Molecular Weight3217.73 g/mol
Exact Mass3215.47
IUPAC Name(E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride
SMILESC/C(=C\[C@H]1CCCN1C)C(=O)Cc1ccc2ncnc(Nc3ccc(OC4=CC5NN=CN5C=N4)c(C)c3)c2c1.CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\C4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\C4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2cc[nH]c2c1.F
InChIInChI=1S/C32H32N6O3.C32H31N5O2.C31H29FN6O2.C30H32N8O2.C30H29N7O2.C29H27FN8O2.FH/c1-3-40-30-19-28-27(17-22(30)16-25(39)8-6-23-5-4-11-33-23)32(36-20-35-28)37-24-7-9-29(21(2)15-24)41-26-10-13-38-14-12-34-31(38)18-26;1-21-16-24(7-12-31(21)39-27-10-6-23-13-14-33-30(23)19-27)36-32-28-18-22(5-11-29(28)34-20-35-32)17-26(38)9-8-25-4-3-15-37(25)2;1-20-14-22(6-8-29(20)40-24-9-12-38-13-10-33-30(38)18-24)36-31-25-15-21(5-7-27(25)34-19-35-31)16-28(39)26(32)17-23-4-3-11-37(23)2;1-19(12-23-5-4-10-37(23)3)26(39)14-21-6-8-25-24(13-21)30(32-16-31-25)35-22-7-9-27(20(2)11-22)40-29-15-28-36-34-18-38(28)17-33-29;1-20-14-22(6-10-27(20)39-29-17-28-31-11-13-37(28)19-34-29)35-30-25-16-21(5-9-26(25)32-18-33-30)15-24(38)8-7-23-4-3-12-36(23)2;1-18-10-20(6-8-26(18)40-28-14-27-36-34-17-38(27)16-33-28)35-29-22-11-19(5-7-24(22)31-15-32-29)12-25(39)23(30)13-21-4-3-9-37(21)2;/h6-10,12-15,17-20,23,33H,3-5,11,16H2,1-2H3,(H,35,36,37);5-14,16,18-20,25,33H,3-4,15,17H2,1-2H3,(H,34,35,36);5-10,12-15,17-19,23H,3-4,11,16H2,1-2H3,(H,34,35,36);6-9,11-13,15-18,23,28,36H,4-5,10,14H2,1-3H3,(H,31,32,35);5-11,13-14,16-19,23H,3-4,12,15H2,1-2H3,(H,32,33,35);5-8,10-11,13-17,21H,3-4,9,12H2,1-2H3,(H,31,32,35);1H/b8-6+;9-8+;26-17+;19-12+;8-7+;23-13+;/t23-;25-;;23-,28?;23-;;/m11.11../s1
InChIKeyHULHXKNHPRSOEH-GNIUIDBSSA-N
XLogP33.51
TPSA585.77 Ų
H-Bond Donors9
H-Bond Acceptors52
Rotatable Bonds50
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003217.73
LogP ≤ 533.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride with MolForge

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Related Compounds

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CID 157248494
1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine
CID 157304496
6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;6-tert-butyl-2-methylidene-3H-1-benzofuran;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;7-tert-butyl-2-methylidene-1,4-dihydroquinolin-3-one;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;methane;(2R)-1,1,1-trifluoro-2,3,3-trimethylbutane
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2-[[7-[6-(2,2-difluoropropoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1,5-dimethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
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N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 158200492
N-(5-ethoxynaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;3-[[8-fluoro-5-(furan-2-yl)naphthalen-2-yl]methyl]-2H-pyrazolo[4,3-b]pyridine;3-[(8-fluoro-5-pyrazol-1-ylnaphthalen-2-yl)methyl]-2H-pyrazolo[4,3-b]pyridine;1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)tetrazolo[5,1-a]isoquinoline;7-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)naphthalen-1-ol
CID 158564671
2-[[7-[6-(2,2-difluoropropoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1,5-dimethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(1-propan-2-ylpyrazol-4-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 158842506
4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[3-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-phenylbenzamide
CID 158968858
N-[3-[2-[5-(5-amino-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(furan-3-yl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide;methane
CID 158970582
5-(1-azabicyclo[2.2.2]octan-4-yloxy)-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine;5-[2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine;5-[(4S)-3,3-difluoropiperidin-4-yl]oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(1-ethyl-3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(3-fluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 159038128
2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[6-cyclopropyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-(6-cyclopropyl-1-methylpiperidin-3-yl)-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[5,5-difluoro-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;1-[3-(3-ethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1H-indazol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[(3R)-1-(4H-imidazol-2-ylmethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 159336030

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride?
The IUPAC name of (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride (CID 158591056) is (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride.
What is the SMILES notation for (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride?
The canonical SMILES for (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride is C/C(=C\[C@H]1CCCN1C)C(=O)Cc1ccc2ncnc(Nc3ccc(OC4=CC5NN=CN5C=N4)c(C)c3)c2c1.CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\C4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\C4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2cc[nH]c2c1.F.
What is the InChIKey of (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride?
The InChIKey is HULHXKNHPRSOEH-GNIUIDBSSA-N. The full InChI is InChI=1S/C32H32N6O3.C32H31N5O2.C31H29FN6O2.C30H32N8O2.C30H29N7O2.C29H27FN8O2.FH/c1-3-40-30-19-28-27(17-22(30)16-25(39)8-6-23-5-4-11-33-23)32(36-20-35-28)37-24-7-9-29(21(2)15-24)41-26-10-13-38-14-12-34-31(38)18-26;1-21-16-24(7-12-31(21)39-27-10-6-23-13-14-33-30(23)19-27)36-32-28-18-22(5-11-29(28)34-20-35-32)17-26(38)9-8-25-4-3-15-37(25)2;1-20-14-22(6-8-29(20)40-24-9-12-38-13-10-33-30(38)18-24)36-31-25-15-21(5-7-27(25)34-19-35-31)16-28(39)26(32)17-23-4-3-11-37(23)2;1-19(12-23-5-4-10-37(23)3)26(39)14-21-6-8-25-24(13-21)30(32-16-31-25)35-22-7-9-27(20(2)11-22)40-29-15-28-36-34-18-38(28)17-33-29;1-20-14-22(6-10-27(20)39-29-17-28-31-11-13-37(28)19-34-29)35-30-25-16-21(5-9-26(25)32-18-33-30)15-24(38)8-7-23-4-3-12-36(23)2;1-18-10-20(6-8-26(18)40-28-14-27-36-34-17-38(27)16-33-28)35-29-22-11-19(5-7-24(22)31-15-32-29)12-25(39)23(30)13-21-4-3-9-37(21)2;/h6-10,12-15,17-20,23,33H,3-5,11,16H2,1-2H3,(H,35,36,37);5-14,16,18-20,25,33H,3-4,15,17H2,1-2H3,(H,34,35,36);5-10,12-15,17-19,23H,3-4,11,16H2,1-2H3,(H,34,35,36);6-9,11-13,15-18,23,28,36H,4-5,10,14H2,1-3H3,(H,31,32,35);5-11,13-14,16-19,23H,3-4,12,15H2,1-2H3,(H,32,33,35);5-8,10-11,13-17,21H,3-4,9,12H2,1-2H3,(H,31,32,35);1H/b8-6+;9-8+;26-17+;19-12+;8-7+;23-13+;/t23-;25-;;23-,28?;23-;;/m11.11../s1.
What are the key properties of (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride?
(E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride has a molecular weight of 3217.73 g/mol, XLogP of 33.51, 50 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-methylanilino]quinazolin-6-yl]-3-methyl-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-3-fluoro-1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-(1-methylpyrrolidin-2-yl)but-3-en-2-one;(E)-3-fluoro-4-(1-methylpyrrolidin-2-yl)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;(E)-1-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-[4-(1H-indol-6-yloxy)-3-methylanilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;hydrofluoride is sourced from PubChem (CID 158591056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).