5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C19H23N11O — CID 11154389

About 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11154389) has the molecular formula C19H23N11O and a molecular weight of 421.47 g/mol. Its IUPAC name is 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

• Compound Name: 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• PubChem CID: 11154389
• Molecular Formula: C19H23N11O
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.21
• IUPAC Name: 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• SMILES: Nc1nc(N2CCN3C[C@@H](Cn4cncn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C19H23N11O/c20-17-24-18(25-19-23-16(26-30(17)19)15-2-1-7-31-15)28-6-5-27-8-13(3-4-14(27)10-28)9-29-12-21-11-22-29/h1-2,7,11-14H,3-6,8-10H2,(H2,20,23,24,25,26)/t13-,14-/m0/s1
• InChIKey: WYUVXSPWYZTIEW-KBPBESRZSA-N
• XLogP: 0.55
• TPSA: 132.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The IUPAC name of 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11154389) is 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

What is the SMILES notation for 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The canonical SMILES for 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN3C[C@@H](Cn4cncn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The InChIKey is WYUVXSPWYZTIEW-KBPBESRZSA-N. The full InChI is InChI=1S/C19H23N11O/c20-17-24-18(25-19-23-16(26-30(17)19)15-2-1-7-31-15)28-6-5-27-8-13(3-4-14(27)10-28)9-29-12-21-11-22-29/h1-2,7,11-14H,3-6,8-10H2,(H2,20,23,24,25,26)/t13-,14-/m0/s1.

What are the key properties of 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 421.47 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S,9aS)-7-(1,2,4-triazol-1-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11154389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).