3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

C21H27N5O3 — CID 86293003

IUPAC3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILES[2H]C([2H])([2H])OC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIInChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/i3D3
InChIKeyUFKLYTOEMRFKAD-HPRDVNIFSA-N
MW400.50 g/mol
LogP2.48
Rot. Bonds5

About 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 86293003) has the molecular formula C21H27N5O3 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID86293003
Molecular FormulaC21H27N5O3
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILES[2H]C([2H])([2H])OC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIInChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/i3D3
InChIKeyUFKLYTOEMRFKAD-HPRDVNIFSA-N
XLogP2.48
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 86293003) is 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is [2H]C([2H])([2H])OC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1.
What is the InChIKey of 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is UFKLYTOEMRFKAD-HPRDVNIFSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/i3D3.
What are the key properties of 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 400.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[4-(trideuteriomethoxy)cyclohexyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 86293003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).