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

C21H30F2N6O — CID 167063381

IUPAC2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol
SMILESNC1=C(/C=C(\N)c2ccccc2O)N2CCN(CC3CCNCC3(F)F)CC2CN1
InChIInChI=1S/C21H30F2N6O/c22-21(23)13-26-6-5-14(21)11-28-7-8-29-15(12-28)10-27-20(25)18(29)9-17(24)16-3-1-2-4-19(16)30/h1-4,9,14-15,26-27,30H,5-8,10-13,24-25H2/b17-9-
InChIKeyIXODTMIHAHKLOC-MFOYZWKCSA-N
MW420.51 g/mol
LogP0.65
Rot. Bonds4

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

2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol (PubChem CID 167063381) has the molecular formula C21H30F2N6O and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol
PubChem CID167063381
Molecular FormulaC21H30F2N6O
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol
SMILESNC1=C(/C=C(\N)c2ccccc2O)N2CCN(CC3CCNCC3(F)F)CC2CN1
InChIInChI=1S/C21H30F2N6O/c22-21(23)13-26-6-5-14(21)11-28-7-8-29-15(12-28)10-27-20(25)18(29)9-17(24)16-3-1-2-4-19(16)30/h1-4,9,14-15,26-27,30H,5-8,10-13,24-25H2/b17-9-
InChIKeyIXODTMIHAHKLOC-MFOYZWKCSA-N
XLogP0.65
TPSA102.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol?
The IUPAC name of 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol (CID 167063381) is 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol.
What is the SMILES notation for 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol?
The canonical SMILES for 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol is NC1=C(/C=C(\N)c2ccccc2O)N2CCN(CC3CCNCC3(F)F)CC2CN1.
What is the InChIKey of 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol?
The InChIKey is IXODTMIHAHKLOC-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H30F2N6O/c22-21(23)13-26-6-5-14(21)11-28-7-8-29-15(12-28)10-27-20(25)18(29)9-17(24)16-3-1-2-4-19(16)30/h1-4,9,14-15,26-27,30H,5-8,10-13,24-25H2/b17-9-.
What are the key properties of 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol?
2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol has a molecular weight of 420.51 g/mol, XLogP of 0.65, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol is sourced from PubChem (CID 167063381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).