5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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

C26H27N9O2 — CID 11397863

IUPAC5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)22-4-2-12-36-22)34-11-10-33-14-17(5-6-19(33)15-34)16-37-20-7-8-21-18(13-20)3-1-9-28-21/h1-4,7-9,12-13,17,19H,5-6,10-11,14-16H2,(H2,27,29,30,31,32)/t17-,19-/m0/s1
InChIKeyWVTQJNHKPUQFER-HKUYNNGSSA-N
MW497.56 g/mol
LogP2.89
Rot. Bonds5

About 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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-(quinolin-6-yloxymethyl)-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 11397863) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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-(quinolin-6-yloxymethyl)-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 CID11397863
Molecular FormulaC26H27N9O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)22-4-2-12-36-22)34-11-10-33-14-17(5-6-19(33)15-34)16-37-20-7-8-21-18(13-20)3-1-9-28-21/h1-4,7-9,12-13,17,19H,5-6,10-11,14-16H2,(H2,27,29,30,31,32)/t17-,19-/m0/s1
InChIKeyWVTQJNHKPUQFER-HKUYNNGSSA-N
XLogP2.89
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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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Related Compounds

(7RS,9aRS)-2-furan-2-yl-5-[7-(pyridin-3-yloxymethyl)-octahydro-pyrido[1,2-a]pyrazin-2-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11339823
10-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10150788
4-(furan-2-yl)-10-[2-(3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10174142
4-(furan-2-yl)-10-[2-[3-(2-methoxyethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10310914
2-Furan-2-yl-5-(4-pyridin-4-ylmethyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 10474725
(7RS,9aSR)-2-furan-2-yl-5-[7-(quinazolin-2-yloxymethyl)-octahydro-pyrido[1,2-a]pyrazin-2-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11167914
2-Furan-2-yl-5-(4-pyridin-3-ylmethyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11176361
(7RS,9aRS)-2-furan-2-yl-5-[7-(isoquinolin-3-yloxymethyl)-octahydro-pyrido[1,2-a]pyrazin-2-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11249001
2-Furan-2-yl-5-(4-quinolin-2-ylmethyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11281765
(7RS,9aSR)-2-furan-2-yl-5-[7-(isoquinolin-3-yloxymethyl)-octahydro-pyrido[1,2-a]pyrazin-2-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11283376
(7RS,9aRS)-5-{7-[(bispyridin-4-ylmethylamino)-methyl]octahydropyrido[1,2-a]pyrazin-2-yl}-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11295820
2-Furan-2-yl-5-[4-(2-methyl-pyridin-3-ylmethyl)-piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11326769

Frequently Asked Questions

What is the IUPAC name of 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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-(quinolin-6-yloxymethyl)-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 11397863) is 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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-(quinolin-6-yloxymethyl)-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-(quinolin-6-yloxymethyl)-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](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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 WVTQJNHKPUQFER-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)22-4-2-12-36-22)34-11-10-33-14-17(5-6-19(33)15-34)16-37-20-7-8-21-18(13-20)3-1-9-28-21/h1-4,7-9,12-13,17,19H,5-6,10-11,14-16H2,(H2,27,29,30,31,32)/t17-,19-/m0/s1.
What are the key properties of 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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-(quinolin-6-yloxymethyl)-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 497.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S,9aS)-7-(quinolin-6-yloxymethyl)-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 11397863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).