N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane

C89H87ClF4N20O11S — CID 159444206

About N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane

N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane (PubChem CID 159444206) has the molecular formula C89H87ClF4N20O11S and a molecular weight of 1756.32 g/mol. Its IUPAC name is N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane.

Molecular Properties

• Compound Name: N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
• PubChem CID: 159444206
• Molecular Formula: C89H87ClF4N20O11S
• Molecular Weight: 1756.32 g/mol
• Exact Mass: 1754.62
• IUPAC Name: N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
• SMILES: C.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCCS(C)(=O)=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@@H]4CCOC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H]4CCOC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2F)c1
• InChI: InChI=1S/C23H23ClFN5O4S.2C23H22FN5O3.C19H16FN5O.CH4/c1-3-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)34-10-5-11-35(2,32)33;2*1-2-21(30)26-16-4-3-5-17(12-16)27-22-20(24)13-25-23(29-22)28-15-6-8-18(9-7-15)32-19-10-11-31-14-19;1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13;/h3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,27,31)(H2,26,28,29,30);2*2-9,12-13,19H,1,10-11,14H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,22,26)(H2,21,23,24,25);1H4/t;2*19-;;/m.10../s1
• InChIKey: LSOGNGIAWAXHME-CLBIFUNDSA-N
• XLogP: 18.35
• TPSA: 396.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.32
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane?

The IUPAC name of N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane (CID 159444206) is N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane.

What is the SMILES notation for N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane?

The canonical SMILES for N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane is C.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCCS(C)(=O)=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@@H]4CCOC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H]4CCOC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2F)c1.

What is the InChIKey of N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane?

The InChIKey is LSOGNGIAWAXHME-CLBIFUNDSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S.2C23H22FN5O3.C19H16FN5O.CH4/c1-3-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)34-10-5-11-35(2,32)33;2*1-2-21(30)26-16-4-3-5-17(12-16)27-22-20(24)13-25-23(29-22)28-15-6-8-18(9-7-15)32-19-10-11-31-14-19;1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13;/h3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,27,31)(H2,26,28,29,30);2*2-9,12-13,19H,1,10-11,14H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,22,26)(H2,21,23,24,25);1H4/t;2*19-;;/m.10../s1.

What are the key properties of N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane?

N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane has a molecular weight of 1756.32 g/mol, XLogP of 18.35, 33 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane is sourced from PubChem (CID 159444206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).