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

C24H26N8O2 — CID 122643971

IUPACN-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCC2N=CNN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C24H26N8O2/c1-31-14-16(12-28-31)23-13-25-21-5-4-17(10-22(21)29-23)32(7-6-24-26-15-27-30-24)18-8-19(33-2)11-20(9-18)34-3/h4-5,8-15,24,30H,6-7H2,1-3H3,(H,26,27)
InChIKeyCTTAPZOKYOOFTO-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.04
Rot. Bonds8

About 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

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 (PubChem CID 122643971) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
PubChem CID122643971
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC NameN-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCC2N=CNN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C24H26N8O2/c1-31-14-16(12-28-31)23-13-25-21-5-4-17(10-22(21)29-23)32(7-6-24-26-15-27-30-24)18-8-19(33-2)11-20(9-18)34-3/h4-5,8-15,24,30H,6-7H2,1-3H3,(H,26,27)
InChIKeyCTTAPZOKYOOFTO-UHFFFAOYSA-N
XLogP3.04
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)quinoxalin-6-amine;hydrochloride
CID 54591287
2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 118014706
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-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine
CID 122644031
2-[3-(2-fluoroethoxy)-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino]ethanol
CID 89447385
N-(3,5-dimethoxyphenyl)-N-(1,3-dioxolan-4-ylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 134486867
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
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
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-(3,5-dimethoxyphenyl)-N-(2-fluorobutyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)cc(N(CCC2N=CNN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of 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?
The InChIKey is CTTAPZOKYOOFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-31-14-16(12-28-31)23-13-25-21-5-4-17(10-22(21)29-23)32(7-6-24-26-15-27-30-24)18-8-19(33-2)11-20(9-18)34-3/h4-5,8-15,24,30H,6-7H2,1-3H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 458.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122643971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).