N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

C25H30N6O2 — CID 54591211

IUPACN'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
SMILESCOc1ccc(OC)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H30N6O2/c1-17(2)26-10-11-31(24-13-20(32-4)7-9-25(24)33-5)19-6-8-21-22(12-19)29-23(15-27-21)18-14-28-30(3)16-18/h6-9,12-17,26H,10-11H2,1-5H3
InChIKeyAFXUMLYQUOZJJG-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.18
Rot. Bonds9

About N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (PubChem CID 54591211) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
PubChem CID54591211
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC NameN'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
SMILESCOc1ccc(OC)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H30N6O2/c1-17(2)26-10-11-31(24-13-20(32-4)7-9-25(24)33-5)19-6-8-21-22(12-19)29-23(15-27-21)18-14-28-30(3)16-18/h6-9,12-17,26H,10-11H2,1-5H3
InChIKeyAFXUMLYQUOZJJG-UHFFFAOYSA-N
XLogP4.18
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Erdafitinib
CID 67462786
Hdac-IN-50
CID 166642476
5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxypentanamide
CID 168271746
3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxypropanamide
CID 168274372
6-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyhexanamide
CID 168278946
4-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxybutanamide
CID 168281471
N'-(3,5-dimethoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 153991507
2-((3,5-Dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethanol
CID 54591049
Erdafitinib Impurity 13
CID 67461665
N-(3,5-Dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine
CID 68208633
3-((2-(isopropylamino)ethyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)-5 methoxyphenol
CID 68208904
6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-hydroxyhexanamide
CID 168272285

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (CID 54591211) is N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is COc1ccc(OC)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
The InChIKey is AFXUMLYQUOZJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17(2)26-10-11-31(24-13-20(32-4)7-9-25(24)33-5)19-6-8-21-22(12-19)29-23(15-27-21)18-14-28-30(3)16-18/h6-9,12-17,26H,10-11H2,1-5H3.
What are the key properties of N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine has a molecular weight of 446.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 54591211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).