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

C19H28N4O2Si — CID 59185434

IUPAC[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C#C[Si](C)(C)C)c3c(N)ncnn23)C1(C)C
InChIInChI=1S/C19H28N4O2Si/c1-12-15(10-24)25-17(19(12,2)3)14-9-13(7-8-26(4,5)6)16-18(20)21-11-22-23(14)16/h9,11-12,15,17,24H,10H2,1-6H3,(H2,20,21,22)/t12-,15-,17+/m1/s1
InChIKeySWZWRMSPVVLEIP-VMGRFDJRSA-N
MW372.55 g/mol
LogP2.63
Rot. Bonds2

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

[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol (PubChem CID 59185434) has the molecular formula C19H28N4O2Si and a molecular weight of 372.55 g/mol. Its IUPAC name is [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
PubChem CID59185434
Molecular FormulaC19H28N4O2Si
Molecular Weight372.55 g/mol
Exact Mass372.20
IUPAC Name[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C#C[Si](C)(C)C)c3c(N)ncnn23)C1(C)C
InChIInChI=1S/C19H28N4O2Si/c1-12-15(10-24)25-17(19(12,2)3)14-9-13(7-8-26(4,5)6)16-18(20)21-11-22-23(14)16/h9,11-12,15,17,24H,10H2,1-6H3,(H2,20,21,22)/t12-,15-,17+/m1/s1
InChIKeySWZWRMSPVVLEIP-VMGRFDJRSA-N
XLogP2.63
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.63
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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Related Compounds

[(2S,3R,4S,5S)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185483
[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol
CID 59185504
4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185481
(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 25000918
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
7-bromo-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 140823285
[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185538
4-amino-7-[(2S,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 70927176
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 135895395
(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70927184
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 59148172

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol (CID 59185434) is [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol is C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C#C[Si](C)(C)C)c3c(N)ncnn23)C1(C)C.
What is the InChIKey of [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
The InChIKey is SWZWRMSPVVLEIP-VMGRFDJRSA-N. The full InChI is InChI=1S/C19H28N4O2Si/c1-12-15(10-24)25-17(19(12,2)3)14-9-13(7-8-26(4,5)6)16-18(20)21-11-22-23(14)16/h9,11-12,15,17,24H,10H2,1-6H3,(H2,20,21,22)/t12-,15-,17+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol has a molecular weight of 372.55 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).