2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane

C45H58F2N4O4Si2 — CID 171812036

About 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane

2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane (PubChem CID 171812036) has the molecular formula C45H58F2N4O4Si2 and a molecular weight of 813.15 g/mol. Its IUPAC name is 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane
• PubChem CID: 171812036
• Molecular Formula: C45H58F2N4O4Si2
• Molecular Weight: 813.15 g/mol
• Exact Mass: 812.40
• IUPAC Name: 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane
• SMILES: C=C1CN2CC(=C)CC2(COc2nc(OCC[Si](C)(C)C)c3cnc(-c4cc(OCOC)cc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1
• InChI: InChI=1S/C45H58F2N4O4Si2/c1-28(2)57(29(3)4,30(5)6)17-15-35-38(46)14-13-33-19-34(55-27-52-9)20-36(39(33)35)41-40(47)42-37(23-48-41)43(53-16-18-56(10,11)12)50-44(49-42)54-26-45-21-31(7)24-51(45)25-32(8)22-45/h13-14,19-20,23,28-30H,7-8,16,18,21-22,24-27H2,1-6,9-12H3
• InChIKey: PZQTYAANRJXKIW-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 78.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.15
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane?

The IUPAC name of 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane (CID 171812036) is 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane.

What is the SMILES notation for 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane?

The canonical SMILES for 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane is C=C1CN2CC(=C)CC2(COc2nc(OCC[Si](C)(C)C)c3cnc(-c4cc(OCOC)cc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1.

What is the InChIKey of 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane?

The InChIKey is PZQTYAANRJXKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N4O4Si2/c1-28(2)57(29(3)4,30(5)6)17-15-35-38(46)14-13-33-19-34(55-27-52-9)20-36(39(33)35)41-40(47)42-37(23-48-41)43(53-16-18-56(10,11)12)50-44(49-42)54-26-45-21-31(7)24-51(45)25-32(8)22-45/h13-14,19-20,23,28-30H,7-8,16,18,21-22,24-27H2,1-6,9-12H3.

What are the key properties of 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane?

2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane has a molecular weight of 813.15 g/mol, XLogP of 10.73, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]oxyethyl-trimethylsilane is sourced from PubChem (CID 171812036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).