1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C175H163ClF16N38O14 — CID 157090923

IUPAC1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)CCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C23H21F3N4O2.C23H25FN6O2.C22H20F3N5O2.C22H19F3N4O2.C22H22N4O.C21H17ClF3N5O2.C21H18F3N5O2.C21H21N5O/c1-3-18(31)11-10-15-6-4-7-16(12-15)28-21-20(23(24,25)26)14-27-22(30-21)29-17-8-5-9-19(13-17)32-2;1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-17(30)11-14-7-9-15(10-8-14)27-20-19(22(23,24)25)13-26-21(29-20)28-16-5-4-6-18(12-16)31-2;1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-3-18(30)26-13-6-4-7-14(10-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-8-5-9-16(11-15)31-2;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17/h3-9,12-14H,1,10-11H2,2H3,(H2,27,28,29,30);4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-10,12-13H,1,11H2,2H3,(H2,26,27,28,29);4-14H,1-3H3,(H2,23,24,25,26);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26)
InChIKeyAEQOAVKRZOMQII-UHFFFAOYSA-N
MW3361.90 g/mol
LogP40.31
Rot. Bonds62

About 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157090923) has the molecular formula C175H163ClF16N38O14 and a molecular weight of 3361.90 g/mol. Its IUPAC name is 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157090923
Molecular FormulaC175H163ClF16N38O14
Molecular Weight3361.90 g/mol
Exact Mass3359.26
IUPAC Name1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)CCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C23H21F3N4O2.C23H25FN6O2.C22H20F3N5O2.C22H19F3N4O2.C22H22N4O.C21H17ClF3N5O2.C21H18F3N5O2.C21H21N5O/c1-3-18(31)11-10-15-6-4-7-16(12-15)28-21-20(23(24,25)26)14-27-22(30-21)29-17-8-5-9-19(13-17)32-2;1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-17(30)11-14-7-9-15(10-8-14)27-20-19(22(23,24)25)13-26-21(29-20)28-16-5-4-6-18(12-16)31-2;1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-3-18(30)26-13-6-4-7-14(10-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-8-5-9-16(11-15)31-2;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17/h3-9,12-14H,1,10-11H2,2H3,(H2,27,28,29,30);4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-10,12-13H,1,11H2,2H3,(H2,26,27,28,29);4-14H,1-3H3,(H2,23,24,25,26);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26)
InChIKeyAEQOAVKRZOMQII-UHFFFAOYSA-N
XLogP40.31
TPSA654.05 Ų
H-Bond Donors21
H-Bond Acceptors47
Rotatable Bonds62
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003361.90
LogP ≤ 540.31
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

[5-Chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;[5-chloro-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 88441019
4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide
CID 123253734
2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 139565416
2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]pyridin-4-yl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 143609659
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
CID 157099959
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]-1,3,5-triazine-2-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[4-(4-methylpiperazine-1-carbonyl)-1,3,5-triazin-2-yl]oxy]phenyl]urea;N-methoxy-4-[3-(phenylcarbamoylamino)phenoxy]pyridine-2-carboxamide;N-methoxy-4-[4-(phenylcarbamoylamino)phenoxy]pyridine-2-carboxamide;N-methoxy-4-[3-(phenylcarbamoylamino)phenoxy]pyrimidine-2-carboxamide;N-methoxy-4-[4-(phenylcarbamoylamino)phenoxy]pyrimidine-2-carboxamide;N-methoxy-6-[3-(phenylcarbamoylamino)phenoxy]pyrimidine-4-carboxamide;N-methoxy-6-[4-(phenylcarbamoylamino)phenoxy]pyrimidine-4-carboxamide;N-methoxy-4-[3-(phenylcarbamoylamino)phenoxy]-1,3,5-triazine-2-carboxamide;N-methoxy-4-[4-(phenylcarbamoylamino)phenoxy]-1,3,5-triazine-2-carboxamide
CID 157223132
CID 157229239
CID 157229239
N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 157237752
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]pent-1-en-3-one;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 157260814
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide;5-(isoquinolin-1-ylamino)-2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide;2-methyl-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide;N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 157305937
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157382202
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline
CID 157404851

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157090923) is 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)CCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AEQOAVKRZOMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C23H25FN6O2.C22H20F3N5O2.C22H19F3N4O2.C22H22N4O.C21H17ClF3N5O2.C21H18F3N5O2.C21H21N5O/c1-3-18(31)11-10-15-6-4-7-16(12-15)28-21-20(23(24,25)26)14-27-22(30-21)29-17-8-5-9-19(13-17)32-2;1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-17(30)11-14-7-9-15(10-8-14)27-20-19(22(23,24)25)13-26-21(29-20)28-16-5-4-6-18(12-16)31-2;1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-3-18(30)26-13-6-4-7-14(10-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-8-5-9-16(11-15)31-2;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17/h3-9,12-14H,1,10-11H2,2H3,(H2,27,28,29,30);4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-10,12-13H,1,11H2,2H3,(H2,26,27,28,29);4-14H,1-3H3,(H2,23,24,25,26);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 3361.90 g/mol, XLogP of 40.31, 62 rotatable bonds, 21 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157090923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).