2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C38H44F5N5O3Si — CID 175916525

About 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 175916525) has the molecular formula C38H44F5N5O3Si and a molecular weight of 741.88 g/mol. Its IUPAC name is 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 175916525
• Molecular Formula: C38H44F5N5O3Si
• Molecular Weight: 741.88 g/mol
• Exact Mass: 741.31
• IUPAC Name: 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COCOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC(F)(F)F)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C38H44F5N5O3Si/c1-21(2)52(22(3)4,23(5)6)13-12-28-31(39)11-8-24-14-27(51-20-49-7)15-29(32(24)28)34-33(40)35-30(16-44-34)36(47-37(46-35)50-19-38(41,42)43)48-17-25-9-10-26(18-48)45-25/h8,11,14-16,21-23,25-26,45H,9-10,17-20H2,1-7H3
• InChIKey: VEIBNBIHQXMARS-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 81.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 175916525) is 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC(F)(F)F)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is VEIBNBIHQXMARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F5N5O3Si/c1-21(2)52(22(3)4,23(5)6)13-12-28-31(39)11-8-24-14-27(51-20-49-7)15-29(32(24)28)34-33(40)35-30(16-44-34)36(47-37(46-35)50-19-38(41,42)43)48-17-25-9-10-26(18-48)45-25/h8,11,14-16,21-23,25-26,45H,9-10,17-20H2,1-7H3.

What are the key properties of 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 741.88 g/mol, XLogP of 8.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 175916525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).