ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate

C47H53F3N4O4Si — CID 171798804

About ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate

ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate (PubChem CID 171798804) has the molecular formula C47H53F3N4O4Si and a molecular weight of 823.04 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate
• PubChem CID: 171798804
• Molecular Formula: C47H53F3N4O4Si
• Molecular Weight: 823.04 g/mol
• Exact Mass: 822.38
• IUPAC Name: ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate
• SMILES: CCOC(=O)Cc1cc(-c2ncc3c(OCc4ccccc4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C47H53F3N4O4Si/c1-8-56-40(55)23-33-21-34-15-16-39(49)36(17-20-59(29(2)3,30(4)5)31(6)7)41(34)37(22-33)43-42(50)44-38(25-51-43)45(57-27-32-13-10-9-11-14-32)53-46(52-44)58-28-47-18-12-19-54(47)26-35(48)24-47/h9-11,13-16,21-22,25,29-31,35H,8,12,18-19,23-24,26-28H2,1-7H3/t35-,47+/m1/s1
• InChIKey: HZEJITMJCQNIIH-RQQNCLOISA-N
• XLogP: 10.33
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.04
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate?

The IUPAC name of ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate (CID 171798804) is ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate.

What is the SMILES notation for ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate?

The canonical SMILES for ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate is CCOC(=O)Cc1cc(-c2ncc3c(OCc4ccccc4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate?

The InChIKey is HZEJITMJCQNIIH-RQQNCLOISA-N. The full InChI is InChI=1S/C47H53F3N4O4Si/c1-8-56-40(55)23-33-21-34-15-16-39(49)36(17-20-59(29(2)3,30(4)5)31(6)7)41(34)37(22-33)43-42(50)44-38(25-51-43)45(57-27-32-13-10-9-11-14-32)53-46(52-44)58-28-47-18-12-19-54(47)26-35(48)24-47/h9-11,13-16,21-22,25,29-31,35H,8,12,18-19,23-24,26-28H2,1-7H3/t35-,47+/m1/s1.

What are the key properties of ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate?

ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate has a molecular weight of 823.04 g/mol, XLogP of 10.33, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 171798804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).