(2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile

C45H54F2N8O3Si — CID 175797246

About (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile

(2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile (PubChem CID 175797246) has the molecular formula C45H54F2N8O3Si and a molecular weight of 821.06 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile
• PubChem CID: 175797246
• Molecular Formula: C45H54F2N8O3Si
• Molecular Weight: 821.06 g/mol
• Exact Mass: 820.41
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile
• SMILES: COCOc1cc(-c2ncc3c(N4CCN(C#N)[C@@H](CC#N)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C45H54F2N8O3Si/c1-29(2)59(30(3)4,31(5)6)19-13-32-10-8-11-33-20-36(58-28-56-7)21-37(39(32)33)41-40(47)42-38(23-50-41)43(53-17-18-54(27-49)35(25-53)12-15-48)52-44(51-42)57-26-45-14-9-16-55(45)24-34(46)22-45/h8,10-11,20-21,23,29-31,34-35H,9,12,14,16-18,22,24-26,28H2,1-7H3/t34-,35+,45+/m1/s1
• InChIKey: SGECYZSOKQUQLA-OAJOQTBYSA-N
• XLogP: 8.38
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.06
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile (CID 175797246) is (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile.

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

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile is COCOc1cc(-c2ncc3c(N4CCN(C#N)[C@@H](CC#N)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

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

The InChIKey is SGECYZSOKQUQLA-OAJOQTBYSA-N. The full InChI is InChI=1S/C45H54F2N8O3Si/c1-29(2)59(30(3)4,31(5)6)19-13-32-10-8-11-33-20-36(58-28-56-7)21-37(39(32)33)41-40(47)42-38(23-50-41)43(53-17-18-54(27-49)35(25-53)12-15-48)52-44(51-42)57-26-45-14-9-16-55(45)24-34(46)22-45/h8,10-11,20-21,23,29-31,34-35H,9,12,14,16-18,22,24-26,28H2,1-7H3/t34-,35+,45+/m1/s1.

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

(2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile has a molecular weight of 821.06 g/mol, XLogP of 8.38, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile is sourced from PubChem (CID 175797246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).