tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C36H53N5O5Si — CID 67956536

About tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 67956536) has the molecular formula C36H53N5O5Si and a molecular weight of 663.94 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 67956536
• Molecular Formula: C36H53N5O5Si
• Molecular Weight: 663.94 g/mol
• Exact Mass: 663.38
• IUPAC Name: tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc(OCC2CC2)c(-c2nc(C)nc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c1
• InChI: InChI=1S/C36H53N5O5Si/c1-23-10-13-29(45-21-26-11-12-26)28(20-23)31-33-32(38-25(3)37-31)30(24(2)41(33)22-44-18-19-47(7,8)9)34(42)39-27-14-16-40(17-15-27)35(43)46-36(4,5)6/h10,13,20,26-27H,11-12,14-19,21-22H2,1-9H3,(H,39,42)
• InChIKey: XQKQMKZTRIJOGY-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.94
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 67956536) is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is Cc1ccc(OCC2CC2)c(-c2nc(C)nc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c1.

What is the InChIKey of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is XQKQMKZTRIJOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O5Si/c1-23-10-13-29(45-21-26-11-12-26)28(20-23)31-33-32(38-25(3)37-31)30(24(2)41(33)22-44-18-19-47(7,8)9)34(42)39-27-14-16-40(17-15-27)35(43)46-36(4,5)6/h10,13,20,26-27H,11-12,14-19,21-22H2,1-9H3,(H,39,42).

What are the key properties of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 663.94 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-methylphenyl]-2,6-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67956536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).