[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C16H22N6O — CID 95590090

IUPAC[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCN4CCCC[C@H]4C3)nc2n1
InChIInChI=1S/C16H22N6O/c1-11-9-12(2)22-16(17-11)18-14(19-22)15(23)21-8-7-20-6-4-3-5-13(20)10-21/h9,13H,3-8,10H2,1-2H3/t13-/m0/s1
InChIKeyXQYNDPBDLGHUDF-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.05
Rot. Bonds1

About [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 95590090) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID95590090
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCN4CCCC[C@H]4C3)nc2n1
InChIInChI=1S/C16H22N6O/c1-11-9-12(2)22-16(17-11)18-14(19-22)15(23)21-8-7-20-6-4-3-5-13(20)10-21/h9,13H,3-8,10H2,1-2H3/t13-/m0/s1
InChIKeyXQYNDPBDLGHUDF-ZDUSSCGKSA-N
XLogP1.05
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone with MolForge

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Related Compounds

(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500853
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312812
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46533250
[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 95978646
[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 31188652
(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 163312135
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 94031142
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-pyrazin-2-yloxypiperidin-1-yl]methanone
CID 100647018
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]methanone
CID 100753890
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 90641657
1-[[1-[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
CID 91817124
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 7640907

Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 95590090) is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is Cc1cc(C)n2nc(C(=O)N3CCN4CCCC[C@H]4C3)nc2n1.
What is the InChIKey of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is XQYNDPBDLGHUDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6O/c1-11-9-12(2)22-16(17-11)18-14(19-22)15(23)21-8-7-20-6-4-3-5-13(20)10-21/h9,13H,3-8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 314.39 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 95590090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).