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

C86H78F9N19O7 — CID 159807817

IUPACN-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=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)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2.C22H19F3N4O2.C21H18F3N5O2.C21H21N5O/c1-3-19(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;1-3-18(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/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-10,12-13H,1,11H2,2H3,(H2,26,27,28,29);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)
InChIKeyNKPXXLGZVGBMLI-UHFFFAOYSA-N
MW1660.68 g/mol
LogP19.27
Rot. Bonds30

About N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;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;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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159807817) has the molecular formula C86H78F9N19O7 and a molecular weight of 1660.68 g/mol. Its IUPAC name is N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;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;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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159807817
Molecular FormulaC86H78F9N19O7
Molecular Weight1660.68 g/mol
Exact Mass1659.62
IUPAC NameN-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=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)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2.C22H19F3N4O2.C21H18F3N5O2.C21H21N5O/c1-3-19(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;1-3-18(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/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-10,12-13H,1,11H2,2H3,(H2,26,27,28,29);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)
InChIKeyNKPXXLGZVGBMLI-UHFFFAOYSA-N
XLogP19.27
TPSA331.42 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001660.68
LogP ≤ 519.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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;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;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-[2-[4-[4-[6-[[2-(1-adamantyl)acetyl]amino]hexyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 168269175
N-[3-[2-[4-[4-[14-[[2-(1-adamantyl)acetyl]amino]tetradecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 168270664
N-[3-[2-[4-[4-[10-[[2-(1-adamantyl)acetyl]amino]decyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 168273771
N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 168283743
N-[3-[2-[4-[4-[8-[[2-(1-adamantyl)acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 168285752
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202931
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185984
4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164615893
N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 168277555
N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 59174381
US10906896, Cpd 404
CID 156596006
N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 11296456

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;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;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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159807817) is N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;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;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;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;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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is 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)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NKPXXLGZVGBMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C22H19F3N4O2.C21H18F3N5O2.C21H21N5O/c1-3-19(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;1-3-18(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/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-10,12-13H,1,11H2,2H3,(H2,26,27,28,29);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 N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;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;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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1660.68 g/mol, XLogP of 19.27, 30 rotatable bonds, 11 hydrogen bond donors, and 23 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;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;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159807817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).