5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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

C23H28N10O — CID 11305711

IUPAC5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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](CNCc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H28N10O/c24-21-28-22(29-23-27-20(30-33(21)23)19-4-2-10-34-19)32-9-8-31-14-17(5-6-18(31)15-32)13-26-12-16-3-1-7-25-11-16/h1-4,7,10-11,17-18,26H,5-6,8-9,12-15H2,(H2,24,27,28,29,30)/t17-,18+/m1/s1
InChIKeyYUWUNBIALAFOFR-MSOLQXFVSA-N
MW460.55 g/mol
LogP1.45
Rot. Bonds6

About 5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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 11305711) has the molecular formula C23H28N10O and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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 CID11305711
Molecular FormulaC23H28N10O
Molecular Weight460.55 g/mol
Exact Mass460.24
IUPAC Name5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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](CNCc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H28N10O/c24-21-28-22(29-23-27-20(30-33(21)23)19-4-2-10-34-19)32-9-8-31-14-17(5-6-18(31)15-32)13-26-12-16-3-1-7-25-11-16/h1-4,7,10-11,17-18,26H,5-6,8-9,12-15H2,(H2,24,27,28,29,30)/t17-,18+/m1/s1
InChIKeyYUWUNBIALAFOFR-MSOLQXFVSA-N
XLogP1.45
TPSA126.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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 11305711) is 5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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](CNCc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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 YUWUNBIALAFOFR-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H28N10O/c24-21-28-22(29-23-27-20(30-33(21)23)19-4-2-10-34-19)32-9-8-31-14-17(5-6-18(31)15-32)13-26-12-16-3-1-7-25-11-16/h1-4,7,10-11,17-18,26H,5-6,8-9,12-15H2,(H2,24,27,28,29,30)/t17-,18+/m1/s1.
What are the key properties of 5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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 460.55 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R,9aS)-7-[(pyridin-3-ylmethylamino)methyl]-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 11305711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).