5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H27BrN4OSi — CID 59232194

IUPAC5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCCCCc1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C16H27BrN4OSi/c1-16(2,3)23(4,5)22-9-7-6-8-12-10-13(17)14-15(18)19-11-20-21(12)14/h10-11H,6-9H2,1-5H3,(H2,18,19,20)
InChIKeyIDPGMQLAOQHKJS-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.42
Rot. Bonds6

About 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 59232194) has the molecular formula C16H27BrN4OSi and a molecular weight of 399.41 g/mol. Its IUPAC name is 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID59232194
Molecular FormulaC16H27BrN4OSi
Molecular Weight399.41 g/mol
Exact Mass398.11
IUPAC Name5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCCCCc1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C16H27BrN4OSi/c1-16(2,3)23(4,5)22-9-7-6-8-12-10-13(17)14-15(18)19-11-20-21(12)14/h10-11H,6-9H2,1-5H3,(H2,18,19,20)
InChIKeyIDPGMQLAOQHKJS-UHFFFAOYSA-N
XLogP4.42
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 59232194) is 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)(C)[Si](C)(C)OCCCCc1cc(Br)c2c(N)ncnn12.
What is the InChIKey of 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is IDPGMQLAOQHKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN4OSi/c1-16(2,3)23(4,5)22-9-7-6-8-12-10-13(17)14-15(18)19-11-20-21(12)14/h10-11H,6-9H2,1-5H3,(H2,18,19,20).
What are the key properties of 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 399.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 59232194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).