7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine

C23H27N5O4S — CID 118633243

IUPAC7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(O[C@@H]4CCCOC4)n3)cc2)CC1
InChIInChI=1S/C23H27N5O4S/c1-33(29,30)28-12-10-27(11-13-28)18-6-4-17(5-7-18)20-15-21-22(25-9-8-24-21)23(26-20)32-19-3-2-14-31-16-19/h4-9,15,19H,2-3,10-14,16H2,1H3/t19-/m1/s1
InChIKeyLELOKCPUIJCNJF-LJQANCHMSA-N
MW469.57 g/mol
LogP2.33
Rot. Bonds5

About 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine

7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine (PubChem CID 118633243) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine
PubChem CID118633243
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(O[C@@H]4CCCOC4)n3)cc2)CC1
InChIInChI=1S/C23H27N5O4S/c1-33(29,30)28-12-10-27(11-13-28)18-6-4-17(5-7-18)20-15-21-22(25-9-8-24-21)23(26-20)32-19-3-2-14-31-16-19/h4-9,15,19H,2-3,10-14,16H2,1H3/t19-/m1/s1
InChIKeyLELOKCPUIJCNJF-LJQANCHMSA-N
XLogP2.33
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,6-dihydro-2H-pyran-5-yloxy)-7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazine
CID 90213291
1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone
CID 118633245
(2S)-2-[[7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-methylsulfonylmorpholine
CID 75203400
2-[[7-(4-pyrrolidin-1-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 129178697
(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine
CID 75203276
N-methyl-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 140851094
(2S)-2-[[7-[4-(4,4-difluoropiperidin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 75203772
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304825
(4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane
CID 160729539
methanesulfonyl chloride;(2S)-4-methylsulfonyl-2-[[7-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine;(2S)-4-methylsulfonyl-2-[[7-(4-piperidin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine
CID 158346804
(2S)-2-[[7-(3-fluoro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-methylsulfonylmorpholine
CID 75203274
(3S)-1-[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]pyrrolidine-3-carboxylic acid
CID 71113836

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine?
The IUPAC name of 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine (CID 118633243) is 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine.
What is the SMILES notation for 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine?
The canonical SMILES for 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine is CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(O[C@@H]4CCCOC4)n3)cc2)CC1.
What is the InChIKey of 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine?
The InChIKey is LELOKCPUIJCNJF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-33(29,30)28-12-10-27(11-13-28)18-6-4-17(5-7-18)20-15-21-22(25-9-8-24-21)23(26-20)32-19-3-2-14-31-16-19/h4-9,15,19H,2-3,10-14,16H2,1H3/t19-/m1/s1.
What are the key properties of 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine?
7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine has a molecular weight of 469.57 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazine is sourced from PubChem (CID 118633243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).