2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol

C22H23N5O3 — CID 118014706

IUPAC2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
SMILES[2H]C([2H])([2H])n1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIInChI=1S/C22H23N5O3/c1-26-14-15(12-24-26)22-13-23-20-5-4-16(10-21(20)25-22)27(6-7-28)17-8-18(29-2)11-19(9-17)30-3/h4-5,8-14,28H,6-7H2,1-3H3/i1D3
InChIKeyOOWSKBMTGLHFAR-FIBGUPNXSA-N
MW408.48 g/mol
LogP3.18
Rot. Bonds8

About 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol

2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol (PubChem CID 118014706) has the molecular formula C22H23N5O3 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol.

Molecular Properties

Compound Name2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
PubChem CID118014706
Molecular FormulaC22H23N5O3
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
SMILES[2H]C([2H])([2H])n1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIInChI=1S/C22H23N5O3/c1-26-14-15(12-24-26)22-13-23-20-5-4-16(10-21(20)25-22)27(6-7-28)17-8-18(29-2)11-19(9-17)30-3/h4-5,8-14,28H,6-7H2,1-3H3/i1D3
InChIKeyOOWSKBMTGLHFAR-FIBGUPNXSA-N
XLogP3.18
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2-fluoroethoxy)-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino]ethanol
CID 89447385
2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
CID 161085486
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)quinoxalin-6-amine;hydrochloride
CID 54591287
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122643971
N-(3-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine
CID 122644031
N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 169444485
N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 89447288
N-(3,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644045
N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
CID 134152555
N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
CID 122644046
N-(2-aminoethyl)-2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)acetamide
CID 67467276

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
The IUPAC name of 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol (CID 118014706) is 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol.
What is the SMILES notation for 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
The canonical SMILES for 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol is [2H]C([2H])([2H])n1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1.
What is the InChIKey of 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
The InChIKey is OOWSKBMTGLHFAR-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26-14-15(12-24-26)22-13-23-20-5-4-16(10-21(20)25-22)27(6-7-28)17-8-18(29-2)11-19(9-17)30-3/h4-5,8-14,28H,6-7H2,1-3H3/i1D3.
What are the key properties of 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol has a molecular weight of 408.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol is sourced from PubChem (CID 118014706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).