2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol

C16H21F2N5O — CID 170386368

IUPAC2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol
SMILESCN1CCN2C(/C=C(\N)c3cc(F)cc(F)c3O)=C(N)NCC2C1
InChIInChI=1S/C16H21F2N5O/c1-22-2-3-23-10(8-22)7-21-16(20)14(23)6-13(19)11-4-9(17)5-12(18)15(11)24/h4-6,10,21,24H,2-3,7-8,19-20H2,1H3/b13-6-
InChIKeyLDQOGDSZYZFZNB-MLPAPPSSSA-N
MW337.37 g/mol
LogP0.32
Rot. Bonds2

About 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol

2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol (PubChem CID 170386368) has the molecular formula C16H21F2N5O and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol
PubChem CID170386368
Molecular FormulaC16H21F2N5O
Molecular Weight337.37 g/mol
Exact Mass337.17
IUPAC Name2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol
SMILESCN1CCN2C(/C=C(\N)c3cc(F)cc(F)c3O)=C(N)NCC2C1
InChIInChI=1S/C16H21F2N5O/c1-22-2-3-23-10(8-22)7-21-16(20)14(23)6-13(19)11-4-9(17)5-12(18)15(11)24/h4-6,10,21,24H,2-3,7-8,19-20H2,1H3/b13-6-
InChIKeyLDQOGDSZYZFZNB-MLPAPPSSSA-N
XLogP0.32
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol?
The IUPAC name of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol (CID 170386368) is 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol.
What is the SMILES notation for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol?
The canonical SMILES for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol is CN1CCN2C(/C=C(\N)c3cc(F)cc(F)c3O)=C(N)NCC2C1.
What is the InChIKey of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol?
The InChIKey is LDQOGDSZYZFZNB-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H21F2N5O/c1-22-2-3-23-10(8-22)7-21-16(20)14(23)6-13(19)11-4-9(17)5-12(18)15(11)24/h4-6,10,21,24H,2-3,7-8,19-20H2,1H3/b13-6-.
What are the key properties of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol?
2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol has a molecular weight of 337.37 g/mol, XLogP of 0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4,6-difluorophenol is sourced from PubChem (CID 170386368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).