1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione

C67H89F2N9O8Si — CID 171485316

About 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485316) has the molecular formula C67H89F2N9O8Si and a molecular weight of 1217.60 g/mol. Its IUPAC name is 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485316
• Molecular Formula: C67H89F2N9O8Si
• Molecular Weight: 1217.60 g/mol
• Exact Mass: 1216.68
• IUPAC Name: 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione
• SMILES: [2H]C([2H])([2H])Oc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C[C@@H](C)COc5nc(N6CCC[C@@](C)(O)C6)c6cnc(-c7cc(OCOC)cc8ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c78)c(F)c6n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C67H89F2N9O8Si/c1-43(2)87(44(3)4,45(5)6)33-19-51-54(68)14-12-48-34-50(86-42-83-9)36-52(58(48)51)60-59(69)61-53(37-70-60)62(77-25-11-20-66(8,82)41-77)73-64(72-61)85-40-46(7)38-74-29-31-75(32-30-74)39-47-16-21-67(22-17-47)23-27-76(28-24-67)63(80)49-13-15-56(84-10)55(35-49)78-26-18-57(79)71-65(78)81/h12-15,34-37,43-47,82H,11,16-18,20-32,38-42H2,1-10H3,(H,71,79,81)/t46-,66-/m1/s1/i10D3
• InChIKey: PDEJMAKDZLACFM-BCCULUKJSA-N
• XLogP: 11.23
• TPSA: 175.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.60
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione (CID 171485316) is 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione is [2H]C([2H])([2H])Oc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C[C@@H](C)COc5nc(N6CCC[C@@](C)(O)C6)c6cnc(-c7cc(OCOC)cc8ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c78)c(F)c6n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is PDEJMAKDZLACFM-BCCULUKJSA-N. The full InChI is InChI=1S/C67H89F2N9O8Si/c1-43(2)87(44(3)4,45(5)6)33-19-51-54(68)14-12-48-34-50(86-42-83-9)36-52(58(48)51)60-59(69)61-53(37-70-60)62(77-25-11-20-66(8,82)41-77)73-64(72-61)85-40-46(7)38-74-29-31-75(32-30-74)39-47-16-21-67(22-17-47)23-27-76(28-24-67)63(80)49-13-15-56(84-10)55(35-49)78-26-18-57(79)71-65(78)81/h12-15,34-37,43-47,82H,11,16-18,20-32,38-42H2,1-10H3,(H,71,79,81)/t46-,66-/m1/s1/i10D3.

What are the key properties of 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione?

1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1217.60 g/mol, XLogP of 11.23, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[[4-[(2R)-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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-(trideuteriomethoxy)phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).