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

C35H50FN5O6Si — CID 67955123

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

tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate (PubChem CID 67955123) has the molecular formula C35H50FN5O6Si and a molecular weight of 683.90 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 67955123
• Molecular Formula: C35H50FN5O6Si
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.35
• IUPAC Name: tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
• SMILES: Cc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4O)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F
• InChI: InChI=1S/C35H50FN5O6Si/c1-21-15-24(28(16-25(21)36)46-18-23-9-10-23)30-32-31(38-19-37-30)29(22(2)41(32)20-45-13-14-48(6,7)8)33(43)39-26-11-12-40(17-27(26)42)34(44)47-35(3,4)5/h15-16,19,23,26-27,42H,9-14,17-18,20H2,1-8H3,(H,39,43)/t26-,27-/m1/s1
• InChIKey: VBGYNNSNPHWXFU-KAYWLYCHSA-N
• XLogP: 6.06
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate (CID 67955123) is tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate is Cc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4O)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F.

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

The InChIKey is VBGYNNSNPHWXFU-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H50FN5O6Si/c1-21-15-24(28(16-25(21)36)46-18-23-9-10-23)30-32-31(38-19-37-30)29(22(2)41(32)20-45-13-14-48(6,7)8)33(43)39-26-11-12-40(17-27(26)42)34(44)47-35(3,4)5/h15-16,19,23,26-27,42H,9-14,17-18,20H2,1-8H3,(H,39,43)/t26-,27-/m1/s1.

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

tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 683.90 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67955123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).