N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide

C27H30FN5O4 — CID 122463681

About N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide

N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (PubChem CID 122463681) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
• PubChem CID: 122463681
• Molecular Formula: C27H30FN5O4
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1
• InChI: InChI=1S/C27H30FN5O4/c1-3-25(34)32(2)19-20-7-9-22(10-8-20)37-26-24(28)18-29-27(31-26)30-21-5-4-6-23(17-21)36-16-13-33-11-14-35-15-12-33/h3-10,17-18H,1,11-16,19H2,2H3,(H,29,30,31)
• InChIKey: UKFNRFPKZPWLFM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?

The IUPAC name of N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (CID 122463681) is N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1.

What is the InChIKey of N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?

The InChIKey is UKFNRFPKZPWLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-3-25(34)32(2)19-20-7-9-22(10-8-20)37-26-24(28)18-29-27(31-26)30-21-5-4-6-23(17-21)36-16-13-33-11-14-35-15-12-33/h3-10,17-18H,1,11-16,19H2,2H3,(H,29,30,31).

What are the key properties of N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?

N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 507.57 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 122463681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).