2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol

C30H33ClFN7O4Si — CID 155723050

IUPAC2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol
SMILESCc1ccnc(Oc2ccc(-c3c(-c4cnc(Cl)cc4OCCO)n(COCC[Si](C)(C)C)c4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C30H33ClFN7O4Si/c1-18-7-8-34-30(38-18)43-22-6-5-19(13-21(22)32)25-26-28(33)36-16-37-29(26)39(17-41-11-12-44(2,3)4)27(25)20-15-35-24(31)14-23(20)42-10-9-40/h5-8,13-16,40H,9-12,17H2,1-4H3,(H2,33,36,37)
InChIKeyZWBPIXGRJQVFJN-UHFFFAOYSA-N
MW638.18 g/mol
LogP6.11
Rot. Bonds12

About 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol

2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol (PubChem CID 155723050) has the molecular formula C30H33ClFN7O4Si and a molecular weight of 638.18 g/mol. Its IUPAC name is 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol
PubChem CID155723050
Molecular FormulaC30H33ClFN7O4Si
Molecular Weight638.18 g/mol
Exact Mass637.20
IUPAC Name2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol
SMILESCc1ccnc(Oc2ccc(-c3c(-c4cnc(Cl)cc4OCCO)n(COCC[Si](C)(C)C)c4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C30H33ClFN7O4Si/c1-18-7-8-34-30(38-18)43-22-6-5-19(13-21(22)32)25-26-28(33)36-16-37-29(26)39(17-41-11-12-44(2,3)4)27(25)20-15-35-24(31)14-23(20)42-10-9-40/h5-8,13-16,40H,9-12,17H2,1-4H3,(H2,33,36,37)
InChIKeyZWBPIXGRJQVFJN-UHFFFAOYSA-N
XLogP6.11
TPSA143.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.18
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol (CID 155723050) is 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol is Cc1ccnc(Oc2ccc(-c3c(-c4cnc(Cl)cc4OCCO)n(COCC[Si](C)(C)C)c4ncnc(N)c34)cc2F)n1.
What is the InChIKey of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol?
The InChIKey is ZWBPIXGRJQVFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN7O4Si/c1-18-7-8-34-30(38-18)43-22-6-5-19(13-21(22)32)25-26-28(33)36-16-37-29(26)39(17-41-11-12-44(2,3)4)27(25)20-15-35-24(31)14-23(20)42-10-9-40/h5-8,13-16,40H,9-12,17H2,1-4H3,(H2,33,36,37).
What are the key properties of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol?
2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol has a molecular weight of 638.18 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]oxy]ethanol is sourced from PubChem (CID 155723050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).