N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C88H86F5N21O11 — CID 157120857

IUPACN-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)(C)CO)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.[2H]C([2H])([2H])Oc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cn1
InChIInChI=1S/C24H24FN5O3.C23H24FN5O3.C22H21F2N5O3.C19H17FN6O2/c1-3-22(31)30-11-10-16-4-5-18(14-21(16)30)27-23-20(25)15-26-24(29-23)28-17-6-8-19(9-7-17)33-13-12-32-2;1-4-20(31)26-16-6-5-7-17(12-16)27-21-19(24)13-25-22(29-21)28-15-8-10-18(11-9-15)32-23(2,3)14-30;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-19(17(23)12-16)32-10-9-31-2;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-17(28-2)21-10-14/h3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);4-13,30H,1,14H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26)/i;;;2D3
InChIKeyAHYLNSGGMVFSAV-QVNATXKLSA-N
MW1711.80 g/mol
LogP16.60
Rot. Bonds36

About N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157120857) has the molecular formula C88H86F5N21O11 and a molecular weight of 1711.80 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157120857
Molecular FormulaC88H86F5N21O11
Molecular Weight1711.80 g/mol
Exact Mass1710.69
IUPAC NameN-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)(C)CO)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.[2H]C([2H])([2H])Oc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cn1
InChIInChI=1S/C24H24FN5O3.C23H24FN5O3.C22H21F2N5O3.C19H17FN6O2/c1-3-22(31)30-11-10-16-4-5-18(14-21(16)30)27-23-20(25)15-26-24(29-23)28-17-6-8-19(9-7-17)33-13-12-32-2;1-4-20(31)26-16-6-5-7-17(12-16)27-21-19(24)13-25-22(29-21)28-15-8-10-18(11-9-15)32-23(2,3)14-30;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-19(17(23)12-16)32-10-9-31-2;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-17(28-2)21-10-14/h3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);4-13,30H,1,14H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26)/i;;;2D3
InChIKeyAHYLNSGGMVFSAV-QVNATXKLSA-N
XLogP16.60
TPSA395.47 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001711.80
LogP ≤ 516.60
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157120857) is N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N1CCc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)(C)CO)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.[2H]C([2H])([2H])Oc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cn1.
What is the InChIKey of N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AHYLNSGGMVFSAV-QVNATXKLSA-N. The full InChI is InChI=1S/C24H24FN5O3.C23H24FN5O3.C22H21F2N5O3.C19H17FN6O2/c1-3-22(31)30-11-10-16-4-5-18(14-21(16)30)27-23-20(25)15-26-24(29-23)28-17-6-8-19(9-7-17)33-13-12-32-2;1-4-20(31)26-16-6-5-7-17(12-16)27-21-19(24)13-25-22(29-21)28-15-8-10-18(11-9-15)32-23(2,3)14-30;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-19(17(23)12-16)32-10-9-31-2;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-17(28-2)21-10-14/h3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);4-13,30H,1,14H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26)/i;;;2D3.
What are the key properties of N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1711.80 g/mol, XLogP of 16.60, 36 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[[6-(trideuteriomethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157120857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).