(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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one

C100H105F2N21O9 — CID 158114640

IUPAC(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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
SMILESC#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1
InChIInChI=1S/C26H29FN6O2.C26H28N6O2.C25H24N4O2.C23H24FN5O3/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-5-15-34-23-12-7-11-22(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;1-5-12-31-22-11-7-10-21(15-22)28-25-26-16-18(4)24(29-25)27-20-9-6-8-19(14-20)23(30)13-17(2)3;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/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31);1,6-11,13-16H,12H2,2-4H3,(H2,26,27,28,29);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29)/b;13-8+;;
InChIKeyFQVSOAPHSBCFKU-PENLJQIESA-N
MW1783.07 g/mol
LogP19.10
Rot. Bonds36

About (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one (PubChem CID 158114640) has the molecular formula C100H105F2N21O9 and a molecular weight of 1783.07 g/mol. Its IUPAC name is (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
PubChem CID158114640
Molecular FormulaC100H105F2N21O9
Molecular Weight1783.07 g/mol
Exact Mass1781.84
IUPAC Name(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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
SMILESC#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1
InChIInChI=1S/C26H29FN6O2.C26H28N6O2.C25H24N4O2.C23H24FN5O3/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-5-15-34-23-12-7-11-22(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;1-5-12-31-22-11-7-10-21(15-22)28-25-26-16-18(4)24(29-25)27-20-9-6-8-19(14-20)23(30)13-17(2)3;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/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31);1,6-11,13-16H,12H2,2-4H3,(H2,26,27,28,29);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29)/b;13-8+;;
InChIKeyFQVSOAPHSBCFKU-PENLJQIESA-N
XLogP19.10
TPSA367.36 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.07
LogP ≤ 519.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The IUPAC name of (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one (CID 158114640) is (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one.
What is the SMILES notation for (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The canonical SMILES for (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one is C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1.
What is the InChIKey of (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The InChIKey is FQVSOAPHSBCFKU-PENLJQIESA-N. The full InChI is InChI=1S/C26H29FN6O2.C26H28N6O2.C25H24N4O2.C23H24FN5O3/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-5-15-34-23-12-7-11-22(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;1-5-12-31-22-11-7-10-21(15-22)28-25-26-16-18(4)24(29-25)27-20-9-6-8-19(14-20)23(30)13-17(2)3;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/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31);1,6-11,13-16H,12H2,2-4H3,(H2,26,27,28,29);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29)/b;13-8+;;.
What are the key properties of (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one has a molecular weight of 1783.07 g/mol, XLogP of 19.10, 36 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (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;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one is sourced from PubChem (CID 158114640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).