N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide

C33H38FN7O4 — CID 166068666

About N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide

N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide (PubChem CID 166068666) has the molecular formula C33H38FN7O4 and a molecular weight of 615.71 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide
• PubChem CID: 166068666
• Molecular Formula: C33H38FN7O4
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.30
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide
• SMILES: COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)CCCCCCC(=O)Nc4ccccc4N)c3)n2)cc1
• InChI: InChI=1S/C33H38FN7O4/c1-44-19-20-45-26-17-15-23(16-18-26)39-33-36-22-27(34)32(41-33)38-25-10-8-9-24(21-25)37-30(42)13-4-2-3-5-14-31(43)40-29-12-7-6-11-28(29)35/h6-12,15-18,21-22H,2-5,13-14,19-20,35H2,1H3,(H,37,42)(H,40,43)(H2,36,38,39,41)
• InChIKey: LXEHRBLVJYSPPG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 152.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide (CID 166068666) is N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)CCCCCCC(=O)Nc4ccccc4N)c3)n2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide?

The InChIKey is LXEHRBLVJYSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O4/c1-44-19-20-45-26-17-15-23(16-18-26)39-33-36-22-27(34)32(41-33)38-25-10-8-9-24(21-25)37-30(42)13-4-2-3-5-14-31(43)40-29-12-7-6-11-28(29)35/h6-12,15-18,21-22H,2-5,13-14,19-20,35H2,1H3,(H,37,42)(H,40,43)(H2,36,38,39,41).

What are the key properties of N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide?

N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide has a molecular weight of 615.71 g/mol, XLogP of 6.63, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide is sourced from PubChem (CID 166068666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).