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

C94H96F2N20O9 — CID 160756032

IUPAC1-[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
SMILESC#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1.C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.CC(C)=CC(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C26H28N6O2.C23H22FN5O3.C23H24FN5O3.C22H22N4O/c1-5-15-34-23-12-7-11-22(17-23)30-26-27-18-19(2)25(31-26)29-21-10-6-9-20(16-21)28-24(33)13-8-14-32(3)4;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;1-4-20(30)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)32-14-23(2,3)31;1-15(2)13-20(27)17-9-11-19(12-10-17)24-21-16(3)14-23-22(26-21)25-18-7-5-4-6-8-18/h1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31);3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29);4-14H,1-3H3,(H2,23,24,25,26)/b13-8+;;;
InChIKeyRXLFYMPZQCKVKH-YKWNPSABSA-N
MW1687.93 g/mol
LogP18.38
Rot. Bonds35

About 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

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 (PubChem CID 160756032) has the molecular formula C94H96F2N20O9 and a molecular weight of 1687.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID160756032
Molecular FormulaC94H96F2N20O9
Molecular Weight1687.93 g/mol
Exact Mass1686.76
IUPAC Name1-[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
SMILESC#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1.C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.CC(C)=CC(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C26H28N6O2.C23H22FN5O3.C23H24FN5O3.C22H22N4O/c1-5-15-34-23-12-7-11-22(17-23)30-26-27-18-19(2)25(31-26)29-21-10-6-9-20(16-21)28-24(33)13-8-14-32(3)4;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;1-4-20(30)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)32-14-23(2,3)31;1-15(2)13-20(27)17-9-11-19(12-10-17)24-21-16(3)14-23-22(26-21)25-18-7-5-4-6-8-18/h1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31);3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29);4-14H,1-3H3,(H2,23,24,25,26)/b13-8+;;;
InChIKeyRXLFYMPZQCKVKH-YKWNPSABSA-N
XLogP18.38
TPSA379.04 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001687.93
LogP ≤ 518.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
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
N-[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161303249
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
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-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1.C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.CC(C)=CC(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.
What is the InChIKey of 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?
The InChIKey is RXLFYMPZQCKVKH-YKWNPSABSA-N. The full InChI is InChI=1S/C26H28N6O2.C23H22FN5O3.C23H24FN5O3.C22H22N4O/c1-5-15-34-23-12-7-11-22(17-23)30-26-27-18-19(2)25(31-26)29-21-10-6-9-20(16-21)28-24(33)13-8-14-32(3)4;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;1-4-20(30)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)32-14-23(2,3)31;1-15(2)13-20(27)17-9-11-19(12-10-17)24-21-16(3)14-23-22(26-21)25-18-7-5-4-6-8-18/h1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31);3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29);4-14H,1-3H3,(H2,23,24,25,26)/b13-8+;;;.
What are the key properties of 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?
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 has a molecular weight of 1687.93 g/mol, XLogP of 18.38, 35 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160756032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).