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

C113H111ClF4N28O17S — CID 159227855

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

N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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 (PubChem CID 159227855) has the molecular formula C113H111ClF4N28O17S and a molecular weight of 2276.82 g/mol. Its IUPAC name is N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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
• PubChem CID: 159227855
• Molecular Formula: C113H111ClF4N28O17S
• Molecular Weight: 2276.82 g/mol
• Exact Mass: 2274.80
• IUPAC Name: N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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
• SMILES: C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)nc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)c1
• InChI: InChI=1S/C25H25FN6O4.C23H24FN5O4S.C23H22N6O3.C21H20ClFN6O3.C21H20FN5O3/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32;1-3-21(30)26-17-6-4-7-18(14-17)27-22-20(24)15-25-23(29-22)28-16-8-10-19(11-9-16)33-12-5-13-34(2,31)32;1-3-21(30)26-18-5-4-6-19(13-18)27-22-16(14-24)15-25-23(29-22)28-17-7-9-20(10-8-17)32-12-11-31-2;1-3-18(30)28-17-10-13(4-6-15(17)22)26-20-16(23)12-25-21(29-20)27-14-5-7-19(24-11-14)32-9-8-31-2;1-2-19(29)24-14-5-3-6-15(11-14)25-20-18(22)13-23-21(27-20)26-16-7-4-8-17(12-16)30-10-9-28/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31);3-4,6-11,14-15H,1,5,12-13H2,2H3,(H,26,30)(H2,25,27,28,29);3-10,13,15H,1,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H,28,30)(H2,25,26,27,29);2-8,11-13,28H,1,9-10H2,(H,24,29)(H2,23,25,26,27)
• InChIKey: KSNBYNVUIHPWBG-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 579.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 49
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2276.82
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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?

The IUPAC name of N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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 159227855) is N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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.

What is the SMILES notation for N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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?

The canonical SMILES for N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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 is C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)nc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)c1.

What is the InChIKey of N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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?

The InChIKey is KSNBYNVUIHPWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4.C23H24FN5O4S.C23H22N6O3.C21H20ClFN6O3.C21H20FN5O3/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32;1-3-21(30)26-17-6-4-7-18(14-17)27-22-20(24)15-25-23(29-22)28-16-8-10-19(11-9-16)33-12-5-13-34(2,31)32;1-3-21(30)26-18-5-4-6-19(13-18)27-22-16(14-24)15-25-23(29-22)28-17-7-9-20(10-8-17)32-12-11-31-2;1-3-18(30)28-17-10-13(4-6-15(17)22)26-20-16(23)12-25-21(29-20)27-14-5-7-19(24-11-14)32-9-8-31-2;1-2-19(29)24-14-5-3-6-15(11-14)25-20-18(22)13-23-21(27-20)26-16-7-4-8-17(12-16)30-10-9-28/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31);3-4,6-11,14-15H,1,5,12-13H2,2H3,(H,26,30)(H2,25,27,28,29);3-10,13,15H,1,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H,28,30)(H2,25,26,27,29);2-8,11-13,28H,1,9-10H2,(H,24,29)(H2,23,25,26,27).

What are the key properties of N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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?

N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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 has a molecular weight of 2276.82 g/mol, XLogP of 19.39, 49 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[5-fluoro-2-[[6-(2-methoxyethoxy)-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-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(3-methylsulfonylpropoxy)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 is sourced from PubChem (CID 159227855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).