2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol

C25H29N5O3 — CID 161085486

IUPAC2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C(C)(C)C)c4)nc3c2)c1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)30-16-17(14-27-30)24-15-26-22-7-6-18(12-23(22)28-24)29(8-9-31)19-10-20(32-4)13-21(11-19)33-5/h6-7,10-16,31H,8-9H2,1-5H3
InChIKeyOEAPDLDVHQRZDN-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.40
Rot. Bonds7

About 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol

2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol (PubChem CID 161085486) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol.

Molecular Properties

Compound Name2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
PubChem CID161085486
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C(C)(C)C)c4)nc3c2)c1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)30-16-17(14-27-30)24-15-26-22-7-6-18(12-23(22)28-24)29(8-9-31)19-10-20(32-4)13-21(11-19)33-5/h6-7,10-16,31H,8-9H2,1-5H3
InChIKeyOEAPDLDVHQRZDN-UHFFFAOYSA-N
XLogP4.40
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 118014706
2-[3-(2-fluoroethoxy)-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino]ethanol
CID 89447385
tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89447462
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)quinoxalin-6-amine;hydrochloride
CID 54591287
N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-propylquinoxalin-6-amine
CID 122644066
2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 89447438
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
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
2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol
CID 89447072
N-(3-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine
CID 122644031
3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol
CID 89447446
N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 89447288

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
The IUPAC name of 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol (CID 161085486) is 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol.
What is the SMILES notation for 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
The canonical SMILES for 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol is COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C(C)(C)C)c4)nc3c2)c1.
What is the InChIKey of 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
The InChIKey is OEAPDLDVHQRZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-25(2,3)30-16-17(14-27-30)24-15-26-22-7-6-18(12-23(22)28-24)29(8-9-31)19-10-20(32-4)13-21(11-19)33-5/h6-7,10-16,31H,8-9H2,1-5H3.
What are the key properties of 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol has a molecular weight of 447.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol is sourced from PubChem (CID 161085486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).