5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C22H24N8O — CID 11418613

IUPAC5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H24N8O/c23-20-25-21(26-22-24-19(27-30(20)22)18-9-5-11-31-18)29-14-16-8-4-10-28(16)13-17(29)12-15-6-2-1-3-7-15/h1-3,5-7,9,11,16-17H,4,8,10,12-14H2,(H2,23,24,25,26,27)/t16-,17-/m0/s1
InChIKeyPPJDAMZDKYHOPV-IRXDYDNUSA-N
MW416.49 g/mol
LogP2.26
Rot. Bonds4

About 5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 11418613) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11418613
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H24N8O/c23-20-25-21(26-22-24-19(27-30(20)22)18-9-5-11-31-18)29-14-16-8-4-10-28(16)13-17(29)12-15-6-2-1-3-7-15/h1-3,5-7,9,11,16-17H,4,8,10,12-14H2,(H2,23,24,25,26,27)/t16-,17-/m0/s1
InChIKeyPPJDAMZDKYHOPV-IRXDYDNUSA-N
XLogP2.26
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11418613) is 5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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(N2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 PPJDAMZDKYHOPV-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N8O/c23-20-25-21(26-22-24-19(27-30(20)22)18-9-5-11-31-18)29-14-16-8-4-10-28(16)13-17(29)12-15-6-2-1-3-7-15/h1-3,5-7,9,11,16-17H,4,8,10,12-14H2,(H2,23,24,25,26,27)/t16-,17-/m0/s1.
What are the key properties of 5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 416.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 11418613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).