[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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

C90H89F6N19O8 — CID 160574724

IUPAC[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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
SMILESC/C=C/C(=O)OCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2C)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1
InChIInChI=1S/C24H28N6O2.C23H21F3N4O2.C22H22N4O2.C21H18F3N5O2/c1-5-22(31)26-18-8-6-9-19(14-18)27-23-17(2)16-25-24(29-23)28-20-10-7-11-21(15-20)32-13-12-30(3)4;1-14(2)10-20(31)16-6-4-7-17(11-16)28-21-15(3)13-27-22(30-21)29-18-8-5-9-19(12-18)32-23(24,25)26;1-3-7-20(27)28-15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-5-4-6-9-18;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(22,23)24/h5-11,14-16H,1,12-13H2,2-4H3,(H,26,31)(H2,25,27,28,29);4-13H,1-3H3,(H2,27,28,29,30);3-14H,15H2,1-2H3,(H2,23,24,25,26);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/b;;7-3+;
InChIKeyRAZPKRAYLVTLPX-CYMCQSOTSA-N
MW1678.81 g/mol
LogP20.84
Rot. Bonds31

About [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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

[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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 (PubChem CID 160574724) has the molecular formula C90H89F6N19O8 and a molecular weight of 1678.81 g/mol. Its IUPAC name is [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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.

Molecular Properties

Compound Name[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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
PubChem CID160574724
Molecular FormulaC90H89F6N19O8
Molecular Weight1678.81 g/mol
Exact Mass1677.70
IUPAC Name[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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
SMILESC/C=C/C(=O)OCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2C)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1
InChIInChI=1S/C24H28N6O2.C23H21F3N4O2.C22H22N4O2.C21H18F3N5O2/c1-5-22(31)26-18-8-6-9-19(14-18)27-23-17(2)16-25-24(29-23)28-20-10-7-11-21(15-20)32-13-12-30(3)4;1-14(2)10-20(31)16-6-4-7-17(11-16)28-21-15(3)13-27-22(30-21)29-18-8-5-9-19(12-18)32-23(24,25)26;1-3-7-20(27)28-15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-5-4-6-9-18;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(22,23)24/h5-11,14-16H,1,12-13H2,2-4H3,(H,26,31)(H2,25,27,28,29);4-13H,1-3H3,(H2,27,28,29,30);3-14H,15H2,1-2H3,(H2,23,24,25,26);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/b;;7-3+;
InChIKeyRAZPKRAYLVTLPX-CYMCQSOTSA-N
XLogP20.84
TPSA331.86 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.81
LogP ≤ 520.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
3-fluoro-N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137653208
N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 145958727
1-[3-[[2-[3-[2-(Dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174332
US8653087, III-145
CID 68035840
US8653087, III-529
CID 68036358
N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11157546
N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11445341
4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
CID 11505164
N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11786434
N-[4-methyl-3-[[6-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 57710289

Frequently Asked Questions

What is the IUPAC name of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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?
The IUPAC name of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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 160574724) is [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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.
What is the SMILES notation for [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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?
The canonical SMILES for [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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 is C/C=C/C(=O)OCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2C)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.
What is the InChIKey of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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?
The InChIKey is RAZPKRAYLVTLPX-CYMCQSOTSA-N. The full InChI is InChI=1S/C24H28N6O2.C23H21F3N4O2.C22H22N4O2.C21H18F3N5O2/c1-5-22(31)26-18-8-6-9-19(14-18)27-23-17(2)16-25-24(29-23)28-20-10-7-11-21(15-20)32-13-12-30(3)4;1-14(2)10-20(31)16-6-4-7-17(11-16)28-21-15(3)13-27-22(30-21)29-18-8-5-9-19(12-18)32-23(24,25)26;1-3-7-20(27)28-15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-5-4-6-9-18;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(22,23)24/h5-11,14-16H,1,12-13H2,2-4H3,(H,26,31)(H2,25,27,28,29);4-13H,1-3H3,(H2,27,28,29,30);3-14H,15H2,1-2H3,(H2,23,24,25,26);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/b;;7-3+;.
What are the key properties of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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?
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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 has a molecular weight of 1678.81 g/mol, XLogP of 20.84, 31 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;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-(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 is sourced from PubChem (CID 160574724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).