7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C18H28N4O2Si — CID 174086681

IUPAC7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC=C1O[C@@H](c2ccc3c(N)ncnn23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H28N4O2Si/c1-11-12(2)23-16(15(11)24-25(6,7)18(3,4)5)13-8-9-14-17(19)20-10-21-22(13)14/h8-11,15-16H,2H2,1,3-7H3,(H2,19,20,21)/t11-,15-,16+/m1/s1
InChIKeyCJWMRIXUYLSJAU-LYRGGWFBSA-N
MW360.53 g/mol
LogP3.92
Rot. Bonds3

About 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 174086681) has the molecular formula C18H28N4O2Si and a molecular weight of 360.53 g/mol. Its IUPAC name is 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID174086681
Molecular FormulaC18H28N4O2Si
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC=C1O[C@@H](c2ccc3c(N)ncnn23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H28N4O2Si/c1-11-12(2)23-16(15(11)24-25(6,7)18(3,4)5)13-8-9-14-17(19)20-10-21-22(13)14/h8-11,15-16H,2H2,1,3-7H3,(H2,19,20,21)/t11-,15-,16+/m1/s1
InChIKeyCJWMRIXUYLSJAU-LYRGGWFBSA-N
XLogP3.92
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 174086681) is 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C=C1O[C@@H](c2ccc3c(N)ncnn23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CJWMRIXUYLSJAU-LYRGGWFBSA-N. The full InChI is InChI=1S/C18H28N4O2Si/c1-11-12(2)23-16(15(11)24-25(6,7)18(3,4)5)13-8-9-14-17(19)20-10-21-22(13)14/h8-11,15-16H,2H2,1,3-7H3,(H2,19,20,21)/t11-,15-,16+/m1/s1.
What are the key properties of 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 360.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 174086681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).