2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C27H31FN10OSi — CID 67498684

IUPAC2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cnn(COCC[Si](C)(C)C)c1
InChIInChI=1S/C27H31FN10OSi/c1-5-22-26-34-31-17-37(26)23-15-30-27(36-11-10-29-24(36)19-6-8-20(28)9-7-19)33-25(23)38(22)21-14-32-35(16-21)18-39-12-13-40(2,3)4/h6-11,14-17,22H,5,12-13,18H2,1-4H3
InChIKeyDSLRXRNOOSUYJI-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.16
Rot. Bonds9

About 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 67498684) has the molecular formula C27H31FN10OSi and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID67498684
Molecular FormulaC27H31FN10OSi
Molecular Weight558.70 g/mol
Exact Mass558.24
IUPAC Name2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cnn(COCC[Si](C)(C)C)c1
InChIInChI=1S/C27H31FN10OSi/c1-5-22-26-34-31-17-37(26)23-15-30-27(36-11-10-29-24(36)19-6-8-20(28)9-7-19)33-25(23)38(22)21-14-32-35(16-21)18-39-12-13-40(2,3)4/h6-11,14-17,22H,5,12-13,18H2,1-4H3
InChIKeyDSLRXRNOOSUYJI-UHFFFAOYSA-N
XLogP5.16
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 67498684) is 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CCC1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cnn(COCC[Si](C)(C)C)c1.
What is the InChIKey of 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is DSLRXRNOOSUYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10OSi/c1-5-22-26-34-31-17-37(26)23-15-30-27(36-11-10-29-24(36)19-6-8-20(28)9-7-19)33-25(23)38(22)21-14-32-35(16-21)18-39-12-13-40(2,3)4/h6-11,14-17,22H,5,12-13,18H2,1-4H3.
What are the key properties of 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 558.70 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 67498684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).