(3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine

C14H16N6O — CID 52934900

IUPAC(3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESc1cc2c(NC3=NC[C@@]4(CN5CC[C@H]4C5)O3)ncnn2c1
InChIInChI=1S/C14H16N6O/c1-2-11-12(16-9-17-20(11)4-1)18-13-15-7-14(21-13)8-19-5-3-10(14)6-19/h1-2,4,9-10H,3,5-8H2,(H,15,16,17,18)/t10-,14-/m0/s1
InChIKeyIHEGJAJGQPVZMA-HZMBPMFUSA-N
MW284.32 g/mol
LogP0.60
Rot. Bonds1

About (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine

(3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 52934900) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID52934900
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name(3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESc1cc2c(NC3=NC[C@@]4(CN5CC[C@H]4C5)O3)ncnn2c1
InChIInChI=1S/C14H16N6O/c1-2-11-12(16-9-17-20(11)4-1)18-13-15-7-14(21-13)8-19-5-3-10(14)6-19/h1-2,4,9-10H,3,5-8H2,(H,15,16,17,18)/t10-,14-/m0/s1
InChIKeyIHEGJAJGQPVZMA-HZMBPMFUSA-N
XLogP0.60
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine (CID 52934900) is (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine is c1cc2c(NC3=NC[C@@]4(CN5CC[C@H]4C5)O3)ncnn2c1.
What is the InChIKey of (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is IHEGJAJGQPVZMA-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H16N6O/c1-2-11-12(16-9-17-20(11)4-1)18-13-15-7-14(21-13)8-19-5-3-10(14)6-19/h1-2,4,9-10H,3,5-8H2,(H,15,16,17,18)/t10-,14-/m0/s1.
What are the key properties of (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
(3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 284.32 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 52934900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).