N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide

C72H74ClF3N16O10 — CID 159996663

IUPACN-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
SMILESC=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1ccc(Cl)c(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN4CCOCC4)c3)n2)cc1
InChIInChI=1S/C27H31FN6O4.C23H22FN5O3.C22H21ClFN5O3/c1-36-16-17-38-23-9-7-20(8-10-23)32-27-29-19-24(28)26(33-27)31-22-5-2-4-21(18-22)30-25(35)6-3-11-34-12-14-37-15-13-34;1-15(13-25)21(30)16-4-3-5-18(12-16)27-22-20(24)14-26-23(29-22)28-17-6-8-19(9-7-17)32-11-10-31-2;1-3-20(30)26-15-6-9-17(23)19(12-15)28-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2/h2-10,18-19H,11-17H2,1H3,(H,30,35)(H2,29,31,32,33);3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29);3-9,12-13H,1,10-11H2,2H3,(H,26,30)(H2,25,27,28,29)/b6-3+;;
InChIKeyOHPXGHXSDSEXGU-RRHCXGJISA-N
MW1415.93 g/mol
LogP13.10
Rot. Bonds32

About N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide

N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 159996663) has the molecular formula C72H74ClF3N16O10 and a molecular weight of 1415.93 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
PubChem CID159996663
Molecular FormulaC72H74ClF3N16O10
Molecular Weight1415.93 g/mol
Exact Mass1414.54
IUPAC NameN-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
SMILESC=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1ccc(Cl)c(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN4CCOCC4)c3)n2)cc1
InChIInChI=1S/C27H31FN6O4.C23H22FN5O3.C22H21ClFN5O3/c1-36-16-17-38-23-9-7-20(8-10-23)32-27-29-19-24(28)26(33-27)31-22-5-2-4-21(18-22)30-25(35)6-3-11-34-12-14-37-15-13-34;1-15(13-25)21(30)16-4-3-5-18(12-16)27-22-20(24)14-26-23(29-22)28-17-6-8-19(9-7-17)32-11-10-31-2;1-3-20(30)26-15-6-9-17(23)19(12-15)28-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2/h2-10,18-19H,11-17H2,1H3,(H,30,35)(H2,29,31,32,33);3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29);3-9,12-13H,1,10-11H2,2H3,(H,26,30)(H2,25,27,28,29)/b6-3+;;
InChIKeyOHPXGHXSDSEXGU-RRHCXGJISA-N
XLogP13.10
TPSA319.59 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001415.93
LogP ≤ 513.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-cyano-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160802257
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;(E)-4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
CID 160756032
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
[(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate
CID 59504923
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide (CID 159996663) is N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide is C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1ccc(Cl)c(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN4CCOCC4)c3)n2)cc1.
What is the InChIKey of N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is OHPXGHXSDSEXGU-RRHCXGJISA-N. The full InChI is InChI=1S/C27H31FN6O4.C23H22FN5O3.C22H21ClFN5O3/c1-36-16-17-38-23-9-7-20(8-10-23)32-27-29-19-24(28)26(33-27)31-22-5-2-4-21(18-22)30-25(35)6-3-11-34-12-14-37-15-13-34;1-15(13-25)21(30)16-4-3-5-18(12-16)27-22-20(24)14-26-23(29-22)28-17-6-8-19(9-7-17)32-11-10-31-2;1-3-20(30)26-15-6-9-17(23)19(12-15)28-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2/h2-10,18-19H,11-17H2,1H3,(H,30,35)(H2,29,31,32,33);3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29);3-9,12-13H,1,10-11H2,2H3,(H,26,30)(H2,25,27,28,29)/b6-3+;;.
What are the key properties of N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 1415.93 g/mol, XLogP of 13.10, 32 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 159996663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).