(3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C44H60F2N6O5Si — CID 171485334

About (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 171485334) has the molecular formula C44H60F2N6O5Si and a molecular weight of 819.08 g/mol. Its IUPAC name is (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 171485334
• Molecular Formula: C44H60F2N6O5Si
• Molecular Weight: 819.08 g/mol
• Exact Mass: 818.44
• IUPAC Name: (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: COCOc1cc(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OC[C@@H](CN4CCNCC4)OC)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C44H60F2N6O5Si/c1-28(2)58(29(3)4,30(5)6)20-13-34-37(45)12-11-31-21-32(57-27-54-8)22-35(38(31)34)40-39(46)41-36(23-48-40)42(52-17-10-14-44(7,53)26-52)50-43(49-41)56-25-33(55-9)24-51-18-15-47-16-19-51/h11-12,21-23,28-30,33,47,53H,10,14-19,24-27H2,1-9H3/t33-,44-/m1/s1
• InChIKey: JDURHPIGRZJBQQ-BJPUZSJNSA-N
• XLogP: 7.33
• TPSA: 114.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.08
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
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 (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 171485334) is (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is COCOc1cc(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OC[C@@H](CN4CCNCC4)OC)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is JDURHPIGRZJBQQ-BJPUZSJNSA-N. The full InChI is InChI=1S/C44H60F2N6O5Si/c1-28(2)58(29(3)4,30(5)6)20-13-34-37(45)12-11-31-21-32(57-27-54-8)22-35(38(31)34)40-39(46)41-36(23-48-40)42(52-17-10-14-44(7,53)26-52)50-43(49-41)56-25-33(55-9)24-51-18-15-47-16-19-51/h11-12,21-23,28-30,33,47,53H,10,14-19,24-27H2,1-9H3/t33-,44-/m1/s1.

What are the key properties of (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 819.08 g/mol, XLogP of 7.33, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methoxy-3-piperazin-1-ylpropoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 171485334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).