N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide

C87H87F4N21O8 — CID 158416123

IUPACN-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)cnc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)ncc2F)c1
InChIInChI=1S/C23H25FN6O.C22H21F2N5O3.C22H22FN5O3.C20H19N5O/c1-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-19-10-5-9-18(14-19)26-21(31)11-6-12-30(2)3;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;1-3-20(29)26-16-5-4-6-17(13-16)27-22-21(23)24-14-19(28-22)25-15-7-9-18(10-8-15)31-12-11-30-2;1-3-18(26)22-16-10-7-11-17(12-16)23-19-14(2)13-21-20(25-19)24-15-8-5-4-6-9-15/h4-11,13-15H,12H2,1-3H3,(H,26,31)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29);3-10,13-14H,1,11-12H2,2H3,(H,26,29)(H2,25,27,28);3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25)/b11-6+;;;
InChIKeyGZXLOOWKBQKQQC-RZWKJUAESA-N
MW1630.78 g/mol
LogP17.51
Rot. Bonds34

About N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158416123) has the molecular formula C87H87F4N21O8 and a molecular weight of 1630.78 g/mol. Its IUPAC name is N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID158416123
Molecular FormulaC87H87F4N21O8
Molecular Weight1630.78 g/mol
Exact Mass1629.70
IUPAC NameN-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)cnc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)ncc2F)c1
InChIInChI=1S/C23H25FN6O.C22H21F2N5O3.C22H22FN5O3.C20H19N5O/c1-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-19-10-5-9-18(14-19)26-21(31)11-6-12-30(2)3;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;1-3-20(29)26-16-5-4-6-17(13-16)27-22-21(23)24-14-19(28-22)25-15-7-9-18(10-8-15)31-12-11-30-2;1-3-18(26)22-16-10-7-11-17(12-16)23-19-14(2)13-21-20(25-19)24-15-8-5-4-6-9-15/h4-11,13-15H,12H2,1-3H3,(H,26,31)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29);3-10,13-14H,1,11-12H2,2H3,(H,26,29)(H2,25,27,28);3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25)/b11-6+;;;
InChIKeyGZXLOOWKBQKQQC-RZWKJUAESA-N
XLogP17.51
TPSA355.92 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001630.78
LogP ≤ 517.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide (CID 158416123) is N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)cnc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)ncc2F)c1.
What is the InChIKey of N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GZXLOOWKBQKQQC-RZWKJUAESA-N. The full InChI is InChI=1S/C23H25FN6O.C22H21F2N5O3.C22H22FN5O3.C20H19N5O/c1-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-19-10-5-9-18(14-19)26-21(31)11-6-12-30(2)3;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;1-3-20(29)26-16-5-4-6-17(13-16)27-22-21(23)24-14-19(28-22)25-15-7-9-18(10-8-15)31-12-11-30-2;1-3-18(26)22-16-10-7-11-17(12-16)23-19-14(2)13-21-20(25-19)24-15-8-5-4-6-9-15/h4-11,13-15H,12H2,1-3H3,(H,26,31)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29);3-10,13-14H,1,11-12H2,2H3,(H,26,29)(H2,25,27,28);3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25)/b11-6+;;;.
What are the key properties of N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1630.78 g/mol, XLogP of 17.51, 34 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-anilino-5-methylpyrimidin-4-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-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[3-fluoro-6-[4-(2-methoxyethoxy)anilino]pyrazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158416123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).