2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C17H25ClIN3O2Si — CID 86726484

About 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 86726484) has the molecular formula C17H25ClIN3O2Si and a molecular weight of 493.85 g/mol. Its IUPAC name is 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 86726484
• Molecular Formula: C17H25ClIN3O2Si
• Molecular Weight: 493.85 g/mol
• Exact Mass: 493.04
• IUPAC Name: 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC1(Oc2nc(Cl)nc3c2c(I)cn3COCC[Si](C)(C)C)CCC1
• InChI: InChI=1S/C17H25ClIN3O2Si/c1-17(6-5-7-17)24-15-13-12(19)10-22(14(13)20-16(18)21-15)11-23-8-9-25(2,3)4/h10H,5-9,11H2,1-4H3
• InChIKey: NKCGMLCBCJHQKP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 86726484) is 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CC1(Oc2nc(Cl)nc3c2c(I)cn3COCC[Si](C)(C)C)CCC1.

What is the InChIKey of 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is NKCGMLCBCJHQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClIN3O2Si/c1-17(6-5-7-17)24-15-13-12(19)10-22(14(13)20-16(18)21-15)11-23-8-9-25(2,3)4/h10H,5-9,11H2,1-4H3.

What are the key properties of 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 493.85 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 86726484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).