tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C35H49N7O4Si — CID 176893245

About tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 176893245) has the molecular formula C35H49N7O4Si and a molecular weight of 659.91 g/mol. Its IUPAC name is tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 176893245
• Molecular Formula: C35H49N7O4Si
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.36
• IUPAC Name: tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(Cn3ncc4cc(-c5cc6c(N7CCOCC7)ncnc6n5COCC[Si](C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C35H49N7O4Si/c1-34(2,3)46-33(43)40-21-35(22-40)17-25(18-35)20-42-29-8-7-26(15-27(29)19-38-42)30-16-28-31(39-9-11-44-12-10-39)36-23-37-32(28)41(30)24-45-13-14-47(4,5)6/h7-8,15-16,19,23,25H,9-14,17-18,20-22,24H2,1-6H3
• InChIKey: HIAQHBYMHHFCGT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 99.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 176893245) is tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cn3ncc4cc(-c5cc6c(N7CCOCC7)ncnc6n5COCC[Si](C)(C)C)ccc43)C2)C1.

What is the InChIKey of tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is HIAQHBYMHHFCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O4Si/c1-34(2,3)46-33(43)40-21-35(22-40)17-25(18-35)20-42-29-8-7-26(15-27(29)19-38-42)30-16-28-31(39-9-11-44-12-10-39)36-23-37-32(28)41(30)24-45-13-14-47(4,5)6/h7-8,15-16,19,23,25H,9-14,17-18,20-22,24H2,1-6H3.

What are the key properties of tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 659.91 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 176893245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).