tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

C30H28F2N4O4 — CID 172577286

About tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 172577286) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 172577286
• Molecular Formula: C30H28F2N4O4
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.21
• IUPAC Name: tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(OC5CCN(C(=O)OC(C)(C)C)C5C)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C30H28F2N4O4/c1-7-18-21(31)12-11-17-9-8-10-19(23(17)18)25-24(32)26-20(15-33-25)27(35-28(34-26)38-6)39-22-13-14-36(16(22)2)29(37)40-30(3,4)5/h1,8-12,15-16,22H,13-14H2,2-6H3
• InChIKey: AQJBPDQMIKOQDH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 86.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate (CID 172577286) is tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(OC5CCN(C(=O)OC(C)(C)C)C5C)nc(OC)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The InChIKey is AQJBPDQMIKOQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4/c1-7-18-21(31)12-11-17-9-8-10-19(23(17)18)25-24(32)26-20(15-33-25)27(35-28(34-26)38-6)39-22-13-14-36(16(22)2)29(37)40-30(3,4)5/h1,8-12,15-16,22H,13-14H2,2-6H3.

What are the key properties of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 172577286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).