tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate

C52H70F2N6O6Si — CID 171485332

About tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate (PubChem CID 171485332) has the molecular formula C52H70F2N6O6Si and a molecular weight of 941.25 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate
• PubChem CID: 171485332
• Molecular Formula: C52H70F2N6O6Si
• Molecular Weight: 941.25 g/mol
• Exact Mass: 940.51
• IUPAC Name: tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate
• SMILES: COCOc1cc(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC45CC(CN6CCN(C(=O)OC(C)(C)C)CC6)(C4)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C52H70F2N6O6Si/c1-33(2)67(34(3)4,35(5)6)22-15-38-41(53)14-13-36-23-37(65-32-63-11)24-39(42(36)38)44-43(54)45-40(25-55-44)46(60-17-12-16-50(10,62)29-60)57-47(56-45)64-31-52-26-51(27-52,28-52)30-58-18-20-59(21-19-58)48(61)66-49(7,8)9/h13-14,23-25,33-35,62H,12,16-21,26-32H2,1-11H3/t50-,51?,52?/m1/s1
• InChIKey: JFWAPVMZMCFTNJ-WWYVVLQISA-N
• XLogP: 10.13
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.25
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate (CID 171485332) is tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate is COCOc1cc(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC45CC(CN6CCN(C(=O)OC(C)(C)C)CC6)(C4)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate?

The InChIKey is JFWAPVMZMCFTNJ-WWYVVLQISA-N. The full InChI is InChI=1S/C52H70F2N6O6Si/c1-33(2)67(34(3)4,35(5)6)22-15-38-41(53)14-13-36-23-37(65-32-63-11)24-39(42(36)38)44-43(54)45-40(25-55-44)46(60-17-12-16-50(10,62)29-60)57-47(56-45)64-31-52-26-51(27-52,28-52)30-58-18-20-59(21-19-58)48(61)66-49(7,8)9/h13-14,23-25,33-35,62H,12,16-21,26-32H2,1-11H3/t50-,51?,52?/m1/s1.

What are the key properties of tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate has a molecular weight of 941.25 g/mol, XLogP of 10.13, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171485332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).