[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone

C21H28F3N7O2 — CID 163293929

IUPAC[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone
SMILESNC1=C(/C=C(\N)c2ccccc2O)N2CCN(C(=O)N3CCNCC3C(F)(F)F)CC2CN1
InChIInChI=1S/C21H28F3N7O2/c22-21(23,24)18-11-27-5-6-31(18)20(33)29-7-8-30-13(12-29)10-28-19(26)16(30)9-15(25)14-3-1-2-4-17(14)32/h1-4,9,13,18,27-28,32H,5-8,10-12,25-26H2/b15-9-
InChIKeyQKOBHWNFMOBVAE-DHDCSXOGSA-N
MW467.50 g/mol
LogP0.37
Rot. Bonds2

About [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone

[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone (PubChem CID 163293929) has the molecular formula C21H28F3N7O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone
PubChem CID163293929
Molecular FormulaC21H28F3N7O2
Molecular Weight467.50 g/mol
Exact Mass467.23
IUPAC Name[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone
SMILESNC1=C(/C=C(\N)c2ccccc2O)N2CCN(C(=O)N3CCNCC3C(F)(F)F)CC2CN1
InChIInChI=1S/C21H28F3N7O2/c22-21(23,24)18-11-27-5-6-31(18)20(33)29-7-8-30-13(12-29)10-28-19(26)16(30)9-15(25)14-3-1-2-4-17(14)32/h1-4,9,13,18,27-28,32H,5-8,10-12,25-26H2/b15-9-
InChIKeyQKOBHWNFMOBVAE-DHDCSXOGSA-N
XLogP0.37
TPSA123.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone?
The IUPAC name of [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone (CID 163293929) is [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone is NC1=C(/C=C(\N)c2ccccc2O)N2CCN(C(=O)N3CCNCC3C(F)(F)F)CC2CN1.
What is the InChIKey of [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone?
The InChIKey is QKOBHWNFMOBVAE-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H28F3N7O2/c22-21(23,24)18-11-27-5-6-31(18)20(33)29-7-8-30-13(12-29)10-28-19(26)16(30)9-15(25)14-3-1-2-4-17(14)32/h1-4,9,13,18,27-28,32H,5-8,10-12,25-26H2/b15-9-.
What are the key properties of [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone?
[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone has a molecular weight of 467.50 g/mol, XLogP of 0.37, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 163293929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).