2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C18H20ClFN4O4Si — CID 86679606

IUPAC2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(F)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21
InChIInChI=1S/C18H20ClFN4O4Si/c1-29(2,3)8-7-27-11-23-10-14(20)15-16(23)21-18(19)22-17(15)28-13-6-4-5-12(9-13)24(25)26/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyKCETUJQRYMTKPG-UHFFFAOYSA-N
MW438.92 g/mol
LogP5.24
Rot. Bonds8

About 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 86679606) has the molecular formula C18H20ClFN4O4Si and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID86679606
Molecular FormulaC18H20ClFN4O4Si
Molecular Weight438.92 g/mol
Exact Mass438.09
IUPAC Name2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(F)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21
InChIInChI=1S/C18H20ClFN4O4Si/c1-29(2,3)8-7-27-11-23-10-14(20)15-16(23)21-18(19)22-17(15)28-13-6-4-5-12(9-13)24(25)26/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyKCETUJQRYMTKPG-UHFFFAOYSA-N
XLogP5.24
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 86679606) is 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(F)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.
What is the InChIKey of 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is KCETUJQRYMTKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O4Si/c1-29(2,3)8-7-27-11-23-10-14(20)15-16(23)21-18(19)22-17(15)28-13-6-4-5-12(9-13)24(25)26/h4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 438.92 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-fluoro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 86679606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).