4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine

C28H27FN4O3 — CID 170046283

About 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine

4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine (PubChem CID 170046283) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
• PubChem CID: 170046283
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
• SMILES: C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCC5)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C28H27FN4O3/c1-4-18-10-9-11-19-14-20(36-17-34-2)15-21(23(18)19)25-24(29)26-22(16-30-25)27(32-28(31-26)35-3)33-12-7-5-6-8-13-33/h1,9-11,14-16H,5-8,12-13,17H2,2-3H3
• InChIKey: PEGOTZSHOBXWBM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 69.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine (CID 170046283) is 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine is C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCC5)nc(OC)nc4c3F)c12.

What is the InChIKey of 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?

The InChIKey is PEGOTZSHOBXWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-4-18-10-9-11-19-14-20(36-17-34-2)15-21(23(18)19)25-24(29)26-22(16-30-25)27(32-28(31-26)35-3)33-12-7-5-6-8-13-33/h1,9-11,14-16H,5-8,12-13,17H2,2-3H3.

What are the key properties of 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?

4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine has a molecular weight of 486.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170046283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).