sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride

C214H253Cl9F8N41NaO34S2 — CID 160758733

IUPACsodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride
SMILESC.CCCOCCCCCC(=O)OC(C)(C)C.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCCC(=O)O.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCCC(=O)OC(C)(C)C.CN(C)C/C=C/C(=O)O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN(C)C)C(C)(C)C)cc1.Cl.Cl.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.[Na+].[OH-]
InChIInChI=1S/C50H61ClFN9O7S.C32H41ClFN5O5.C28H33ClFN5O5.C22H30N4O3S.C20H19ClFN5O2.C14H7ClF2N4O2.C14H8ClFN4O3.C14H10ClFN4O.C13H26O3.C6H11NO2.CH4.2ClH.Na.H2O/c1-31-45(69-30-56-31)33-15-13-32(14-16-33)27-53-48(65)41-24-35(62)28-61(41)49(66)46(50(2,3)4)59-44(64)11-8-7-9-20-67-21-22-68-42-26-39-36(25-40(42)58-43(63)12-10-19-60(5)6)47(55-29-54-39)57-34-17-18-38(52)37(51)23-34;1-32(2,3)44-30(41)11-7-6-8-15-42-16-17-43-28-20-26-23(19-27(28)38-29(40)10-9-14-39(4)5)31(36-21-35-26)37-22-12-13-25(34)24(33)18-22;1-35(2)11-6-7-26(36)34-24-16-20-23(17-25(24)40-14-13-39-12-5-3-4-8-27(37)38)31-18-32-28(20)33-19-9-10-22(30)21(29)15-19;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-27(2)7-3-4-19(29)26-17-9-13-16(10-18(17)28)23-11-24-20(13)25-12-5-6-15(22)14(21)8-12;15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;15-9-3-7(1-2-10(9)16)19-14-8-4-12(20(22)23)13(21)5-11(8)17-6-18-14;15-9-3-7(1-2-10(9)16)20-14-8-4-11(17)13(21)5-12(8)18-6-19-14;1-5-10-15-11-8-6-7-9-12(14)16-13(2,3)4;1-7(2)5-3-4-6(8)9;;;;;/h10,12-18,23,25-26,29-30,35,41,46,62H,7-9,11,19-22,24,27-28H2,1-6H3,(H,53,65)(H,58,63)(H,59,64)(H,54,55,57);9-10,12-13,18-21H,6-8,11,14-17H2,1-5H3,(H,38,40)(H,35,36,37);6-7,9-10,15-18H,3-5,8,11-14H2,1-2H3,(H,34,36)(H,37,38)(H,31,32,33);5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-6,8-11,28H,7H2,1-2H3,(H,26,29)(H,23,24,25);1-6H,(H,18,19,20);1-6,21H,(H,17,18,19);1-6,21H,17H2,(H,18,19,20);5-11H2,1-4H3;3-4H,5H2,1-2H3,(H,8,9);1H4;2*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/b12-10+;10-9+;7-6+;;4-3+;;;;;4-3+;;;;;/t35-,41+,46-;;;16-,17+,19-;;;;;;;;;;;/m1..1.........../s1
InChIKeyCTLXNYFEYORVGO-VRZZOYTISA-M
MW4501.82 g/mol
LogP38.46
Rot. Bonds84

About sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride

sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride (PubChem CID 160758733) has the molecular formula C214H253Cl9F8N41NaO34S2 and a molecular weight of 4501.82 g/mol. Its IUPAC name is sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride.

Molecular Properties

Compound Namesodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride
PubChem CID160758733
Molecular FormulaC214H253Cl9F8N41NaO34S2
Molecular Weight4501.82 g/mol
Exact Mass4494.57
IUPAC Namesodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride
SMILESC.CCCOCCCCCC(=O)OC(C)(C)C.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCCC(=O)O.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCCC(=O)OC(C)(C)C.CN(C)C/C=C/C(=O)O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN(C)C)C(C)(C)C)cc1.Cl.Cl.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.[Na+].[OH-]
InChIInChI=1S/C50H61ClFN9O7S.C32H41ClFN5O5.C28H33ClFN5O5.C22H30N4O3S.C20H19ClFN5O2.C14H7ClF2N4O2.C14H8ClFN4O3.C14H10ClFN4O.C13H26O3.C6H11NO2.CH4.2ClH.Na.H2O/c1-31-45(69-30-56-31)33-15-13-32(14-16-33)27-53-48(65)41-24-35(62)28-61(41)49(66)46(50(2,3)4)59-44(64)11-8-7-9-20-67-21-22-68-42-26-39-36(25-40(42)58-43(63)12-10-19-60(5)6)47(55-29-54-39)57-34-17-18-38(52)37(51)23-34;1-32(2,3)44-30(41)11-7-6-8-15-42-16-17-43-28-20-26-23(19-27(28)38-29(40)10-9-14-39(4)5)31(36-21-35-26)37-22-12-13-25(34)24(33)18-22;1-35(2)11-6-7-26(36)34-24-16-20-23(17-25(24)40-14-13-39-12-5-3-4-8-27(37)38)31-18-32-28(20)33-19-9-10-22(30)21(29)15-19;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-27(2)7-3-4-19(29)26-17-9-13-16(10-18(17)28)23-11-24-20(13)25-12-5-6-15(22)14(21)8-12;15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;15-9-3-7(1-2-10(9)16)19-14-8-4-12(20(22)23)13(21)5-11(8)17-6-18-14;15-9-3-7(1-2-10(9)16)20-14-8-4-11(17)13(21)5-12(8)18-6-19-14;1-5-10-15-11-8-6-7-9-12(14)16-13(2,3)4;1-7(2)5-3-4-6(8)9;;;;;/h10,12-18,23,25-26,29-30,35,41,46,62H,7-9,11,19-22,24,27-28H2,1-6H3,(H,53,65)(H,58,63)(H,59,64)(H,54,55,57);9-10,12-13,18-21H,6-8,11,14-17H2,1-5H3,(H,38,40)(H,35,36,37);6-7,9-10,15-18H,3-5,8,11-14H2,1-2H3,(H,34,36)(H,37,38)(H,31,32,33);5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-6,8-11,28H,7H2,1-2H3,(H,26,29)(H,23,24,25);1-6H,(H,18,19,20);1-6,21H,(H,17,18,19);1-6,21H,17H2,(H,18,19,20);5-11H2,1-4H3;3-4H,5H2,1-2H3,(H,8,9);1H4;2*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/b12-10+;10-9+;7-6+;;4-3+;;;;;4-3+;;;;;/t35-,41+,46-;;;16-,17+,19-;;;;;;;;;;;/m1..1.........../s1
InChIKeyCTLXNYFEYORVGO-VRZZOYTISA-M
XLogP38.46
TPSA1012.25 Ų
H-Bond Donors23
H-Bond Acceptors64
Rotatable Bonds84
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004501.82
LogP ≤ 538.46
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1064

Analyze sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155778106
(2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175103239
(2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155778035
2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde
CID 162239336
7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride
CID 172897808
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 160848043
(2S,4R)-1-[2-[[2-[2-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157153
1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 172875560
8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 146176595
1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166666966
(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292700
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292746

Frequently Asked Questions

What is the IUPAC name of sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride?
The IUPAC name of sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride (CID 160758733) is sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride.
What is the SMILES notation for sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride?
The canonical SMILES for sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride is C.CCCOCCCCCC(=O)OC(C)(C)C.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCCC(=O)O.CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCCC(=O)OC(C)(C)C.CN(C)C/C=C/C(=O)O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN(C)C)C(C)(C)C)cc1.Cl.Cl.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O.[Na+].[OH-].
What is the InChIKey of sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride?
The InChIKey is CTLXNYFEYORVGO-VRZZOYTISA-M. The full InChI is InChI=1S/C50H61ClFN9O7S.C32H41ClFN5O5.C28H33ClFN5O5.C22H30N4O3S.C20H19ClFN5O2.C14H7ClF2N4O2.C14H8ClFN4O3.C14H10ClFN4O.C13H26O3.C6H11NO2.CH4.2ClH.Na.H2O/c1-31-45(69-30-56-31)33-15-13-32(14-16-33)27-53-48(65)41-24-35(62)28-61(41)49(66)46(50(2,3)4)59-44(64)11-8-7-9-20-67-21-22-68-42-26-39-36(25-40(42)58-43(63)12-10-19-60(5)6)47(55-29-54-39)57-34-17-18-38(52)37(51)23-34;1-32(2,3)44-30(41)11-7-6-8-15-42-16-17-43-28-20-26-23(19-27(28)38-29(40)10-9-14-39(4)5)31(36-21-35-26)37-22-12-13-25(34)24(33)18-22;1-35(2)11-6-7-26(36)34-24-16-20-23(17-25(24)40-14-13-39-12-5-3-4-8-27(37)38)31-18-32-28(20)33-19-9-10-22(30)21(29)15-19;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-27(2)7-3-4-19(29)26-17-9-13-16(10-18(17)28)23-11-24-20(13)25-12-5-6-15(22)14(21)8-12;15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;15-9-3-7(1-2-10(9)16)19-14-8-4-12(20(22)23)13(21)5-11(8)17-6-18-14;15-9-3-7(1-2-10(9)16)20-14-8-4-11(17)13(21)5-12(8)18-6-19-14;1-5-10-15-11-8-6-7-9-12(14)16-13(2,3)4;1-7(2)5-3-4-6(8)9;;;;;/h10,12-18,23,25-26,29-30,35,41,46,62H,7-9,11,19-22,24,27-28H2,1-6H3,(H,53,65)(H,58,63)(H,59,64)(H,54,55,57);9-10,12-13,18-21H,6-8,11,14-17H2,1-5H3,(H,38,40)(H,35,36,37);6-7,9-10,15-18H,3-5,8,11-14H2,1-2H3,(H,34,36)(H,37,38)(H,31,32,33);5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-6,8-11,28H,7H2,1-2H3,(H,26,29)(H,23,24,25);1-6H,(H,18,19,20);1-6,21H,(H,17,18,19);1-6,21H,17H2,(H,18,19,20);5-11H2,1-4H3;3-4H,5H2,1-2H3,(H,8,9);1H4;2*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/b12-10+;10-9+;7-6+;;4-3+;;;;;4-3+;;;;;/t35-,41+,46-;;;16-,17+,19-;;;;;;;;;;;/m1..1.........../s1.
What are the key properties of sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride?
sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride has a molecular weight of 4501.82 g/mol, XLogP of 38.46, 84 rotatable bonds, 23 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride is sourced from PubChem (CID 160758733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).