N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C69H64F7N15O9 — CID 158530536

About N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158530536) has the molecular formula C69H64F7N15O9 and a molecular weight of 1380.35 g/mol. Its IUPAC name is N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158530536
• Molecular Formula: C69H64F7N15O9
• Molecular Weight: 1380.35 g/mol
• Exact Mass: 1379.49
• IUPAC Name: N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(COCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(COCOC)c(F)c3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C23H21F4N5O3.C23H22F2N4O3.C23H21FN6O3/c1-3-20(33)29-15-5-4-6-16(9-15)30-21-18(23(25,26)27)11-28-22(32-21)31-17-8-7-14(19(24)10-17)12-35-13-34-2;1-3-18(30)12-15-4-6-16(7-5-15)27-22-20(25)14-26-23(29-22)28-17-8-9-21(19(24)13-17)32-11-10-31-2;1-3-21(31)27-17-5-4-6-18(9-17)28-22-16(11-25)12-26-23(30-22)29-19-8-7-15(20(24)10-19)13-33-14-32-2/h3-11H,1,12-13H2,2H3,(H,29,33)(H2,28,30,31,32);3-9,13-14H,1,10-12H2,2H3,(H2,26,27,28,29);3-10,12H,1,13-14H2,2H3,(H,27,31)(H2,26,28,29,30)
• InChIKey: HNHQJINFLCMLNB-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 303.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1380.35
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158530536) is N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(COCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(COCOC)c(F)c3)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HNHQJINFLCMLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3.C23H22F2N4O3.C23H21FN6O3/c1-3-20(33)29-15-5-4-6-16(9-15)30-21-18(23(25,26)27)11-28-22(32-21)31-17-8-7-14(19(24)10-17)12-35-13-34-2;1-3-18(30)12-15-4-6-16(7-5-15)27-22-20(25)14-26-23(29-22)28-17-8-9-21(19(24)13-17)32-11-10-31-2;1-3-21(31)27-17-5-4-6-18(9-17)28-22-16(11-25)12-26-23(30-22)29-19-8-7-15(20(24)10-19)13-33-14-32-2/h3-11H,1,12-13H2,2H3,(H,29,33)(H2,28,30,31,32);3-9,13-14H,1,10-12H2,2H3,(H2,26,27,28,29);3-10,12H,1,13-14H2,2H3,(H,27,31)(H2,26,28,29,30).

What are the key properties of N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1380.35 g/mol, XLogP of 14.15, 31 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyano-2-[3-fluoro-4-(methoxymethoxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(methoxymethoxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158530536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).