[(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol

C18H25FN4O2Si — CID 59185498

IUPAC[(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C#C[Si](C)(C)C)c2c(N)ncnn12
InChIInChI=1S/C18H25FN4O2Si/c1-18(2)15(19)13(9-24)25-16(18)12-8-11(6-7-26(3,4)5)14-17(20)21-10-22-23(12)14/h8,10,13,15-16,24H,9H2,1-5H3,(H2,20,21,22)/t13-,15-,16+/m1/s1
InChIKeyMRHRKLVXTYQTQP-BMFZPTHFSA-N
MW376.51 g/mol
LogP2.34
Rot. Bonds2

About [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol

[(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185498) has the molecular formula C18H25FN4O2Si and a molecular weight of 376.51 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
PubChem CID59185498
Molecular FormulaC18H25FN4O2Si
Molecular Weight376.51 g/mol
Exact Mass376.17
IUPAC Name[(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C#C[Si](C)(C)C)c2c(N)ncnn12
InChIInChI=1S/C18H25FN4O2Si/c1-18(2)15(19)13(9-24)25-16(18)12-8-11(6-7-26(3,4)5)14-17(20)21-10-22-23(12)14/h8,10,13,15-16,24H,9H2,1-5H3,(H2,20,21,22)/t13-,15-,16+/m1/s1
InChIKeyMRHRKLVXTYQTQP-BMFZPTHFSA-N
XLogP2.34
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (CID 59185498) is [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C#C[Si](C)(C)C)c2c(N)ncnn12.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The InChIKey is MRHRKLVXTYQTQP-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H25FN4O2Si/c1-18(2)15(19)13(9-24)25-16(18)12-8-11(6-7-26(3,4)5)14-17(20)21-10-22-23(12)14/h8,10,13,15-16,24H,9H2,1-5H3,(H2,20,21,22)/t13-,15-,16+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
[(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol has a molecular weight of 376.51 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).