1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone

C16H23N7O — CID 154775389

IUPAC1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CCN2CCCCC2C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H23N7O/c1-21(16-14-15(18-10-17-14)19-11-20-16)9-13(24)23-7-6-22-5-3-2-4-12(22)8-23/h10-12H,2-9H2,1H3,(H,17,18,19,20)
InChIKeyZPLATWIOQQRVBZ-UHFFFAOYSA-N
MW329.41 g/mol
LogP0.49
Rot. Bonds3

About 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone (PubChem CID 154775389) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone.

Molecular Properties

Compound Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
PubChem CID154775389
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CCN2CCCCC2C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H23N7O/c1-21(16-14-15(18-10-17-14)19-11-20-16)9-13(24)23-7-6-22-5-3-2-4-12(22)8-23/h10-12H,2-9H2,1H3,(H,17,18,19,20)
InChIKeyZPLATWIOQQRVBZ-UHFFFAOYSA-N
XLogP0.49
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
The IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone (CID 154775389) is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone.
What is the SMILES notation for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
The canonical SMILES for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone is CN(CC(=O)N1CCN2CCCCC2C1)c1ncnc2nc[nH]c12.
What is the InChIKey of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
The InChIKey is ZPLATWIOQQRVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-21(16-14-15(18-10-17-14)19-11-20-16)9-13(24)23-7-6-22-5-3-2-4-12(22)8-23/h10-12H,2-9H2,1H3,(H,17,18,19,20).
What are the key properties of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone has a molecular weight of 329.41 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone is sourced from PubChem (CID 154775389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).