7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine

C36H54N12O2 — CID 167565975

IUPAC7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC[C@H](C)Oc1nc(N)c2ncc(C=C3CC4CCC(C3)N4)n2n1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CC4CCC(C3)N4)n2n1
InChIInChI=1S/C18H28N6O.C18H26N6O/c2*1-3-4-11(2)25-18-22-16(19)17-20-10-15(24(17)23-18)9-12-7-13-5-6-14(8-12)21-13/h10-14,21H,3-9H2,1-2H3,(H2,19,22,23);9-11,13-14,21H,3-8H2,1-2H3,(H2,19,22,23)/t11-,12?,13?,14?;11-,13?,14?/m00/s1
InChIKeyFHDHLJWCDQRVGI-KFOWKDPDSA-N
MW686.91 g/mol
LogP4.92
Rot. Bonds11

About 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine

7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 167565975) has the molecular formula C36H54N12O2 and a molecular weight of 686.91 g/mol. Its IUPAC name is 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID167565975
Molecular FormulaC36H54N12O2
Molecular Weight686.91 g/mol
Exact Mass686.45
IUPAC Name7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC[C@H](C)Oc1nc(N)c2ncc(C=C3CC4CCC(C3)N4)n2n1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CC4CCC(C3)N4)n2n1
InChIInChI=1S/C18H28N6O.C18H26N6O/c2*1-3-4-11(2)25-18-22-16(19)17-20-10-15(24(17)23-18)9-12-7-13-5-6-14(8-12)21-13/h10-14,21H,3-9H2,1-2H3,(H2,19,22,23);9-11,13-14,21H,3-8H2,1-2H3,(H2,19,22,23)/t11-,12?,13?,14?;11-,13?,14?/m00/s1
InChIKeyFHDHLJWCDQRVGI-KFOWKDPDSA-N
XLogP4.92
TPSA180.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine (CID 167565975) is 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine is CCC[C@H](C)Oc1nc(N)c2ncc(C=C3CC4CCC(C3)N4)n2n1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CC4CCC(C3)N4)n2n1.
What is the InChIKey of 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is FHDHLJWCDQRVGI-KFOWKDPDSA-N. The full InChI is InChI=1S/C18H28N6O.C18H26N6O/c2*1-3-4-11(2)25-18-22-16(19)17-20-10-15(24(17)23-18)9-12-7-13-5-6-14(8-12)21-13/h10-14,21H,3-9H2,1-2H3,(H2,19,22,23);9-11,13-14,21H,3-8H2,1-2H3,(H2,19,22,23)/t11-,12?,13?,14?;11-,13?,14?/m00/s1.
What are the key properties of 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 686.91 g/mol, XLogP of 4.92, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 167565975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).