tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C60H60FN7O5 — CID 169180009

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169180009) has the molecular formula C60H60FN7O5 and a molecular weight of 978.18 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 169180009
• Molecular Formula: C60H60FN7O5
• Molecular Weight: 978.18 g/mol
• Exact Mass: 977.46
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)nc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C60H60FN7O5/c1-37-48(61)33-49-47(36-68(65-49)60(41-20-12-7-13-21-41,42-22-14-8-15-23-42)43-24-16-9-17-25-43)50(37)51-52(40-26-27-40)62-54-53(55(51)71-38(2)39-18-10-6-11-19-39)63-57(72-46-28-30-70-31-29-46)64-56(54)66-34-45-32-44(66)35-67(45)58(69)73-59(3,4)5/h6-25,33,36,38,40,44-46H,26-32,34-35H2,1-5H3/t38-,44-,45-/m0/s1
• InChIKey: UBTPNTWCAUMZBC-FOVCAWIJSA-N
• XLogP: 12.10
• TPSA: 116.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.18
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169180009) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)nc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UBTPNTWCAUMZBC-FOVCAWIJSA-N. The full InChI is InChI=1S/C60H60FN7O5/c1-37-48(61)33-49-47(36-68(65-49)60(41-20-12-7-13-21-41,42-22-14-8-15-23-42)43-24-16-9-17-25-43)50(37)51-52(40-26-27-40)62-54-53(55(51)71-38(2)39-18-10-6-11-19-39)63-57(72-46-28-30-70-31-29-46)64-56(54)66-34-45-32-44(66)35-67(45)58(69)73-59(3,4)5/h6-25,33,36,38,40,44-46H,26-32,34-35H2,1-5H3/t38-,44-,45-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 978.18 g/mol, XLogP of 12.10, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169180009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).