N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C82H70F10N20O6 — CID 159544136

IUPACN-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2.C21H21N5O.C20H15F4N5O2.C20H16F3N5O/c1-3-18(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;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(29)25-14-9-6-10-15(11-14)26-18-16(20(21,22)23)12-24-19(28-18)27-13-7-4-3-5-8-13/h3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,25,29)(H2,24,26,27,28)
InChIKeyMEOVFEAYPUUCDT-UHFFFAOYSA-N
MW1621.58 g/mol
LogP19.42
Rot. Bonds27

About N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159544136) has the molecular formula C82H70F10N20O6 and a molecular weight of 1621.58 g/mol. Its IUPAC name is N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159544136
Molecular FormulaC82H70F10N20O6
Molecular Weight1621.58 g/mol
Exact Mass1620.56
IUPAC NameN-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2.C21H21N5O.C20H15F4N5O2.C20H16F3N5O/c1-3-18(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;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(29)25-14-9-6-10-15(11-14)26-18-16(20(21,22)23)12-24-19(28-18)27-13-7-4-3-5-8-13/h3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,25,29)(H2,24,26,27,28)
InChIKeyMEOVFEAYPUUCDT-UHFFFAOYSA-N
XLogP19.42
TPSA334.22 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001621.58
LogP ≤ 519.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)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

N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341660
N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide
CID 91825767
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenylphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341661
N-(3-((2-((2-methoxy-4-(4-morpholinopiperidin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 91972029
N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 145970163
N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 44595415
N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 59174381
N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174383
N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 59174401
N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 59174449
N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 59174576
N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174638

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159544136) is N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is MEOVFEAYPUUCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2.C21H21N5O.C20H15F4N5O2.C20H16F3N5O/c1-3-18(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;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(29)25-14-9-6-10-15(11-14)26-18-16(20(21,22)23)12-24-19(28-18)27-13-7-4-3-5-8-13/h3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1621.58 g/mol, XLogP of 19.42, 27 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159544136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).