3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one

C31H26F2N4O6 — CID 167541865

About 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one

3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one (PubChem CID 167541865) has the molecular formula C31H26F2N4O6 and a molecular weight of 588.57 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one
• PubChem CID: 167541865
• Molecular Formula: C31H26F2N4O6
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.18
• IUPAC Name: 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one
• SMILES: COCCOc1cc2ncnc(Oc3ccc(CC(=O)c4ccc(C)n(-c5ccc(F)cc5)c4=O)cc3F)c2nc1OC
• InChI: InChI=1S/C31H26F2N4O6/c1-18-4-10-22(31(39)37(18)21-8-6-20(32)7-9-21)25(38)15-19-5-11-26(23(33)14-19)43-30-28-24(34-17-35-30)16-27(29(36-28)41-3)42-13-12-40-2/h4-11,14,16-17H,12-13,15H2,1-3H3
• InChIKey: BHJLPNYBQNEVBV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 114.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one?

The IUPAC name of 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one (CID 167541865) is 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one.

What is the SMILES notation for 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one?

The canonical SMILES for 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one is COCCOc1cc2ncnc(Oc3ccc(CC(=O)c4ccc(C)n(-c5ccc(F)cc5)c4=O)cc3F)c2nc1OC.

What is the InChIKey of 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one?

The InChIKey is BHJLPNYBQNEVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O6/c1-18-4-10-22(31(39)37(18)21-8-6-20(32)7-9-21)25(38)15-19-5-11-26(23(33)14-19)43-30-28-24(34-17-35-30)16-27(29(36-28)41-3)42-13-12-40-2/h4-11,14,16-17H,12-13,15H2,1-3H3.

What are the key properties of 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one?

3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one has a molecular weight of 588.57 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one is sourced from PubChem (CID 167541865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).