5-[(7S,9aS)-7-(imidazol-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

C20H24N10O — CID 11154367

IUPAC5-[(7S,9aS)-7-(imidazol-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
SMILESNc1nc(N2CCN3C[C@@H](Cn4ccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H24N10O/c21-18-24-19(25-20-23-17(26-30(18)20)16-2-1-9-31-16)29-8-7-28-11-14(3-4-15(28)12-29)10-27-6-5-22-13-27/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H2,21,23,24,25,26)/t14-,15+/m1/s1
InChIKeyPJAYVTJZMSGLEZ-CABCVRRESA-N
MW420.48 g/mol
LogP1.16
Rot. Bonds4

About 5-[(7S,9aS)-7-(imidazol-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-(imidazol-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 11154367) has the molecular formula C20H24N10O and a molecular weight of 420.48 g/mol. Its IUPAC name is 5-[(7S,9aS)-7-(imidazol-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 Name5-[(7S,9aS)-7-(imidazol-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 CID11154367
Molecular FormulaC20H24N10O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name5-[(7S,9aS)-7-(imidazol-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
SMILESNc1nc(N2CCN3C[C@@H](Cn4ccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H24N10O/c21-18-24-19(25-20-23-17(26-30(18)20)16-2-1-9-31-16)29-8-7-28-11-14(3-4-15(28)12-29)10-27-6-5-22-13-27/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H2,21,23,24,25,26)/t14-,15+/m1/s1
InChIKeyPJAYVTJZMSGLEZ-CABCVRRESA-N
XLogP1.16
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(7S,9aS)-7-(imidazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7S,9aS)-7-(imidazol-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-(imidazol-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 11154367) is 5-[(7S,9aS)-7-(imidazol-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-(imidazol-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-(imidazol-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](Cn4ccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(7S,9aS)-7-(imidazol-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 PJAYVTJZMSGLEZ-CABCVRRESA-N. The full InChI is InChI=1S/C20H24N10O/c21-18-24-19(25-20-23-17(26-30(18)20)16-2-1-9-31-16)29-8-7-28-11-14(3-4-15(28)12-29)10-27-6-5-22-13-27/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H2,21,23,24,25,26)/t14-,15+/m1/s1.
What are the key properties of 5-[(7S,9aS)-7-(imidazol-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-(imidazol-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 420.48 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S,9aS)-7-(imidazol-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 11154367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).