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

C32H44FN5O6Si — CID 159489263

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

[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate (PubChem CID 159489263) has the molecular formula C32H44FN5O6Si and a molecular weight of 641.82 g/mol. Its IUPAC name is [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate.

Molecular Properties

• Compound Name: [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate
• PubChem CID: 159489263
• Molecular Formula: C32H44FN5O6Si
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.30
• IUPAC Name: [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate
• SMILES: COc1cc(-c2ncnc3c(C(=O)NC4CCC(OC(N)=O)CC4)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F
• InChI: InChI=1S/C32H44FN5O6Si/c1-19-27(31(39)37-21-8-10-22(11-9-21)44-32(34)40)29-30(38(19)18-42-12-13-45(3,4)5)28(35-17-36-29)23-14-26(41-2)24(33)15-25(23)43-16-20-6-7-20/h14-15,17,20-22H,6-13,16,18H2,1-5H3,(H2,34,40)(H,37,39)
• InChIKey: LXYZYOKWPMPZOL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	5.79
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 [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate?

The IUPAC name of [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate (CID 159489263) is [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate.

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

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

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

The InChIKey is LXYZYOKWPMPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN5O6Si/c1-19-27(31(39)37-21-8-10-22(11-9-21)44-32(34)40)29-30(38(19)18-42-12-13-45(3,4)5)28(35-17-36-29)23-14-26(41-2)24(33)15-25(23)43-16-20-6-7-20/h14-15,17,20-22H,6-13,16,18H2,1-5H3,(H2,34,40)(H,37,39).

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

[4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate has a molecular weight of 641.82 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl] carbamate is sourced from PubChem (CID 159489263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).