2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine

C18H27N5O — CID 167709922

IUPAC2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC[C@H](C)Oc1nc(N)c2ncc(CC3CC4(CCC4)C3)n2n1
InChIInChI=1S/C18H27N5O/c1-3-5-12(2)24-17-21-15(19)16-20-11-14(23(16)22-17)8-13-9-18(10-13)6-4-7-18/h11-13H,3-10H2,1-2H3,(H2,19,21,22)/t12-/m0/s1
InChIKeyHFYKRLKTQGZARS-LBPRGKRZSA-N
MW329.45 g/mol
LogP3.40
Rot. Bonds6

About 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine

2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 167709922) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID167709922
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC[C@H](C)Oc1nc(N)c2ncc(CC3CC4(CCC4)C3)n2n1
InChIInChI=1S/C18H27N5O/c1-3-5-12(2)24-17-21-15(19)16-20-11-14(23(16)22-17)8-13-9-18(10-13)6-4-7-18/h11-13H,3-10H2,1-2H3,(H2,19,21,22)/t12-/m0/s1
InChIKeyHFYKRLKTQGZARS-LBPRGKRZSA-N
XLogP3.40
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine (CID 167709922) is 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine is CCC[C@H](C)Oc1nc(N)c2ncc(CC3CC4(CCC4)C3)n2n1.
What is the InChIKey of 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is HFYKRLKTQGZARS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N5O/c1-3-5-12(2)24-17-21-15(19)16-20-11-14(23(16)22-17)8-13-9-18(10-13)6-4-7-18/h11-13H,3-10H2,1-2H3,(H2,19,21,22)/t12-/m0/s1.
What are the key properties of 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 329.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 167709922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).