tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate

C23H37ClN4O4Si — CID 123862710

About tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate

tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate (PubChem CID 123862710) has the molecular formula C23H37ClN4O4Si and a molecular weight of 497.11 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate
• PubChem CID: 123862710
• Molecular Formula: C23H37ClN4O4Si
• Molecular Weight: 497.11 g/mol
• Exact Mass: 496.23
• IUPAC Name: tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate
• SMILES: Cc1cn(COCC[Si](C)(C)C)c2nc(Cl)nc(OC3CC(N(C)C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C23H37ClN4O4Si/c1-15-13-28(14-30-9-10-33(6,7)8)19-18(15)20(26-21(24)25-19)31-17-11-16(12-17)27(5)22(29)32-23(2,3)4/h13,16-17H,9-12,14H2,1-8H3
• InChIKey: YPEAZDGDPWMONP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.11
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate (CID 123862710) is tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate is Cc1cn(COCC[Si](C)(C)C)c2nc(Cl)nc(OC3CC(N(C)C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate?

The InChIKey is YPEAZDGDPWMONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN4O4Si/c1-15-13-28(14-30-9-10-33(6,7)8)19-18(15)20(26-21(24)25-19)31-17-11-16(12-17)27(5)22(29)32-23(2,3)4/h13,16-17H,9-12,14H2,1-8H3.

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

tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate has a molecular weight of 497.11 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 123862710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).