N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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

C95H97ClF4N22O13 — CID 158629928

IUPACN-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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(OCC(C)(C)O)nc3)ncc2F)c1.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
InChIInChI=1S/C27H31FN6O4.C23H23FN6O3.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;1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32;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);4-9,11-12,20,31-32H,1,13H2,2-3H3,(H2,27,28,29,30);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+;;;
InChIKeyHZBIGHZGLPCFBT-LESCHLGKSA-N
MW1866.41 g/mol
LogP16.86
Rot. Bonds41

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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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 158629928) has the molecular formula C95H97ClF4N22O13 and a molecular weight of 1866.41 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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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 CID158629928
Molecular FormulaC95H97ClF4N22O13
Molecular Weight1866.41 g/mol
Exact Mass1864.72
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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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(OCC(C)(C)O)nc3)ncc2F)c1.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
InChIInChI=1S/C27H31FN6O4.C23H23FN6O3.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;1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32;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);4-9,11-12,20,31-32H,1,13H2,2-3H3,(H2,27,28,29,30);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+;;;
InChIKeyHZBIGHZGLPCFBT-LESCHLGKSA-N
XLogP16.86
TPSA455.80 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds41
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.41
LogP ≤ 516.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

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'}

Analyze N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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 with MolForge

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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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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 158629928) 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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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(OCC(C)(C)O)nc3)ncc2F)c1.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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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 HZBIGHZGLPCFBT-LESCHLGKSA-N. The full InChI is InChI=1S/C27H31FN6O4.C23H23FN6O3.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;1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32;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);4-9,11-12,20,31-32H,1,13H2,2-3H3,(H2,27,28,29,30);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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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 1866.41 g/mol, XLogP of 16.86, 41 rotatable bonds, 13 hydrogen bond donors, and 33 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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;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 158629928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).