2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

C238H223Br2Cl3FN51O22S — CID 159550947

IUPAC2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(C)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
InChIInChI=1S/C29H22N2O4.C28H27Cl2N5O2.C27H21N5O2.C26H22FN7O3.C25H24N6O2.C25H27N5O3.C24H25N5O2.C23H28ClN7OS.C19H18N8O.C12H9Br2NO2/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-4-23(36)34-11-5-6-19(14-34)26-25(30)24(27-28(31)32-15-33-35(26)27)18-8-10-22(17(3)12-18)37-20-9-7-16(2)21(29)13-20;1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-6-21(31)26-18-11-8-12-19(14-18)27-22-24(33)30(5)15-20(28-22)29-23(32)16-9-7-10-17(13-16)25(2,3)4;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19;1-4-8-30-9-11-31(12-10-30)20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)22(32)29-21-15(2)6-5-7-17(21)24;1-3-17(28)23-15-6-4-5-13(7-15)11-27-18-14(9-22-27)8-20-19(25-18)24-16-10-21-26(2)12-16;1-7(16)10(6-15)12(17)5-8-4-9(13)2-3-11(8)14/h2-18H,1,19H2,(H,31,32);4,7-10,12-13,15,19H,1,5-6,11,14H2,2-3H3,(H2,31,32,33);3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28);5-7,13-14H,4,8-12H2,1-3H3,(H,29,32)(H,25,26,27,28);3-10,12H,1,11H2,2H3,(H,23,28)(H,20,24,25);2-4,17H,5H2,1H3/t;;;;19-;;18-;;;/m....1.1.../s1
InChIKeyPGXFUGMCLVLWFR-WCWGJEBUSA-N
MW4466.97 g/mol
LogP46.16
Rot. Bonds59

About 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (PubChem CID 159550947) has the molecular formula C238H223Br2Cl3FN51O22S and a molecular weight of 4466.97 g/mol. Its IUPAC name is 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
PubChem CID159550947
Molecular FormulaC238H223Br2Cl3FN51O22S
Molecular Weight4466.97 g/mol
Exact Mass4460.50
IUPAC Name2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(C)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
InChIInChI=1S/C29H22N2O4.C28H27Cl2N5O2.C27H21N5O2.C26H22FN7O3.C25H24N6O2.C25H27N5O3.C24H25N5O2.C23H28ClN7OS.C19H18N8O.C12H9Br2NO2/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-4-23(36)34-11-5-6-19(14-34)26-25(30)24(27-28(31)32-15-33-35(26)27)18-8-10-22(17(3)12-18)37-20-9-7-16(2)21(29)13-20;1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-6-21(31)26-18-11-8-12-19(14-18)27-22-24(33)30(5)15-20(28-22)29-23(32)16-9-7-10-17(13-16)25(2,3)4;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19;1-4-8-30-9-11-31(12-10-30)20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)22(32)29-21-15(2)6-5-7-17(21)24;1-3-17(28)23-15-6-4-5-13(7-15)11-27-18-14(9-22-27)8-20-19(25-18)24-16-10-21-26(2)12-16;1-7(16)10(6-15)12(17)5-8-4-9(13)2-3-11(8)14/h2-18H,1,19H2,(H,31,32);4,7-10,12-13,15,19H,1,5-6,11,14H2,2-3H3,(H2,31,32,33);3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28);5-7,13-14H,4,8-12H2,1-3H3,(H,29,32)(H,25,26,27,28);3-10,12H,1,11H2,2H3,(H,23,28)(H,20,24,25);2-4,17H,5H2,1H3/t;;;;19-;;18-;;;/m....1.1.../s1
InChIKeyPGXFUGMCLVLWFR-WCWGJEBUSA-N
XLogP46.16
TPSA896.10 Ų
H-Bond Donors17
H-Bond Acceptors63
Rotatable Bonds59
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004466.97
LogP ≤ 546.16
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1063

Analyze 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (CID 159550947) is 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(C)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.
What is the InChIKey of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is PGXFUGMCLVLWFR-WCWGJEBUSA-N. The full InChI is InChI=1S/C29H22N2O4.C28H27Cl2N5O2.C27H21N5O2.C26H22FN7O3.C25H24N6O2.C25H27N5O3.C24H25N5O2.C23H28ClN7OS.C19H18N8O.C12H9Br2NO2/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-4-23(36)34-11-5-6-19(14-34)26-25(30)24(27-28(31)32-15-33-35(26)27)18-8-10-22(17(3)12-18)37-20-9-7-16(2)21(29)13-20;1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-6-21(31)26-18-11-8-12-19(14-18)27-22-24(33)30(5)15-20(28-22)29-23(32)16-9-7-10-17(13-16)25(2,3)4;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19;1-4-8-30-9-11-31(12-10-30)20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)22(32)29-21-15(2)6-5-7-17(21)24;1-3-17(28)23-15-6-4-5-13(7-15)11-27-18-14(9-22-27)8-20-19(25-18)24-16-10-21-26(2)12-16;1-7(16)10(6-15)12(17)5-8-4-9(13)2-3-11(8)14/h2-18H,1,19H2,(H,31,32);4,7-10,12-13,15,19H,1,5-6,11,14H2,2-3H3,(H2,31,32,33);3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28);5-7,13-14H,4,8-12H2,1-3H3,(H,29,32)(H,25,26,27,28);3-10,12H,1,11H2,2H3,(H,23,28)(H,20,24,25);2-4,17H,5H2,1H3/t;;;;19-;;18-;;;/m....1.1.../s1.
What are the key properties of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 4466.97 g/mol, XLogP of 46.16, 59 rotatable bonds, 17 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 159550947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).