2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

C115H108F4N26O8 — CID 158073150

IUPAC2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)Nc2ccccc2)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C26H22N6O2.C23H22N6O2.C22H18F4N4O2.2C22H23N5O/c1-2-23(33)28-20-14-9-15-21(16-20)29-24-22(25(34)30-18-10-5-3-6-11-18)17-27-26(32-24)31-19-12-7-4-8-13-19;1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26;1-4-20(28)27(3)15-17-9-8-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-6-5-7-11-18;1-4-20(28)27(3)15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-6-5-7-9-18/h2-17H,1H2,(H,28,33)(H,30,34)(H2,27,29,31,32);2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29);3-12H,1-2H3,(H2,27,28,29,30);2*4-14H,1,15H2,2-3H3,(H2,23,24,25,26)
InChIKeyFMAZMTONOVBHAU-UHFFFAOYSA-N
MW2058.29 g/mol
LogP24.30
Rot. Bonds37

About 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 158073150) has the molecular formula C115H108F4N26O8 and a molecular weight of 2058.29 g/mol. Its IUPAC name is 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID158073150
Molecular FormulaC115H108F4N26O8
Molecular Weight2058.29 g/mol
Exact Mass2056.88
IUPAC Name2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)Nc2ccccc2)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C26H22N6O2.C23H22N6O2.C22H18F4N4O2.2C22H23N5O/c1-2-23(33)28-20-14-9-15-21(16-20)29-24-22(25(34)30-18-10-5-3-6-11-18)17-27-26(32-24)31-19-12-7-4-8-13-19;1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26;1-4-20(28)27(3)15-17-9-8-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-6-5-7-11-18;1-4-20(28)27(3)15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-6-5-7-9-18/h2-17H,1H2,(H,28,33)(H,30,34)(H2,27,29,31,32);2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29);3-12H,1-2H3,(H2,27,28,29,30);2*4-14H,1,15H2,2-3H3,(H2,23,24,25,26)
InChIKeyFMAZMTONOVBHAU-UHFFFAOYSA-N
XLogP24.30
TPSA432.52 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002058.29
LogP ≤ 524.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one with MolForge

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Related Compounds

N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 59711975
3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
CID 59711992
N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide
CID 90333886
N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide
CID 122456461
3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
CID 123646210
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
3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
CID 157071761
CID 157074174
CID 157074174
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
5-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]phenyl]ethanone
CID 157103226
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
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2,4-difluorophenyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-ethyl-N-methylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 157241863

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (CID 158073150) is 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)Nc2ccccc2)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.
What is the InChIKey of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is FMAZMTONOVBHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2.C23H22N6O2.C22H18F4N4O2.2C22H23N5O/c1-2-23(33)28-20-14-9-15-21(16-20)29-24-22(25(34)30-18-10-5-3-6-11-18)17-27-26(32-24)31-19-12-7-4-8-13-19;1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26;1-4-20(28)27(3)15-17-9-8-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-6-5-7-11-18;1-4-20(28)27(3)15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-6-5-7-9-18/h2-17H,1H2,(H,28,33)(H,30,34)(H2,27,29,31,32);2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29);3-12H,1-2H3,(H2,27,28,29,30);2*4-14H,1,15H2,2-3H3,(H2,23,24,25,26).
What are the key properties of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 2058.29 g/mol, XLogP of 24.30, 37 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 158073150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).