tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid

C36H52FN5O6Si — CID 67956637

About tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid

tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 67956637) has the molecular formula C36H52FN5O6Si and a molecular weight of 697.93 g/mol. Its IUPAC name is tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
• PubChem CID: 67956637
• Molecular Formula: C36H52FN5O6Si
• Molecular Weight: 697.93 g/mol
• Exact Mass: 697.37
• IUPAC Name: tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
• SMILES: COc1cc(-c2ncnc3c(C(=O)NC4CCC(N(C(=O)O)C(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F
• InChI: InChI=1S/C36H52FN5O6Si/c1-22-30(34(43)40-24-11-13-25(14-12-24)42(35(44)45)36(2,3)4)32-33(41(22)21-47-15-16-49(6,7)8)31(38-20-39-32)26-17-29(46-5)27(37)18-28(26)48-19-23-9-10-23/h17-18,20,23-25H,9-16,19,21H2,1-8H3,(H,40,43)(H,44,45)
• InChIKey: WMROGEXKKGQSCB-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.93
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
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)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?

The IUPAC name of tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid (CID 67956637) is tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid.

What is the SMILES notation for tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?

The canonical SMILES for tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid is COc1cc(-c2ncnc3c(C(=O)NC4CCC(N(C(=O)O)C(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F.

What is the InChIKey of tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?

The InChIKey is WMROGEXKKGQSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52FN5O6Si/c1-22-30(34(43)40-24-11-13-25(14-12-24)42(35(44)45)36(2,3)4)32-33(41(22)21-47-15-16-49(6,7)8)31(38-20-39-32)26-17-29(46-5)27(37)18-28(26)48-19-23-9-10-23/h17-18,20,23-25H,9-16,19,21H2,1-8H3,(H,40,43)(H,44,45).

What are the key properties of tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?

tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 697.93 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67956637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).