tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate

C33H48ClN7O4Si — CID 166027244

About tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate

tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate (PubChem CID 166027244) has the molecular formula C33H48ClN7O4Si and a molecular weight of 670.33 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate
• PubChem CID: 166027244
• Molecular Formula: C33H48ClN7O4Si
• Molecular Weight: 670.33 g/mol
• Exact Mass: 669.32
• IUPAC Name: tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate
• SMILES: CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCCC(NC(=O)OC(C)(C)C)CC5)n(C)c(=O)c34)ccc2n1
• InChI: InChI=1S/C33H48ClN7O4Si/c1-9-41-20-25-26(37-41)13-12-23(28(25)34)24-19-40(21-44-17-18-46(6,7)8)29-27(24)30(42)38(5)31(36-29)39-15-10-11-22(14-16-39)35-32(43)45-33(2,3)4/h12-13,19-20,22H,9-11,14-18,21H2,1-8H3,(H,35,43)
• InChIKey: LUCOFKWJUGDDHR-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 108.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.33
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
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 N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate (CID 166027244) is tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate is CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCCC(NC(=O)OC(C)(C)C)CC5)n(C)c(=O)c34)ccc2n1.

What is the InChIKey of tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate?

The InChIKey is LUCOFKWJUGDDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48ClN7O4Si/c1-9-41-20-25-26(37-41)13-12-23(28(25)34)24-19-40(21-44-17-18-46(6,7)8)29-27(24)30(42)38(5)31(36-29)39-15-10-11-22(14-16-39)35-32(43)45-33(2,3)4/h12-13,19-20,22H,9-11,14-18,21H2,1-8H3,(H,35,43).

What are the key properties of tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate?

tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate has a molecular weight of 670.33 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate is sourced from PubChem (CID 166027244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).