N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine

C28H32N8O2 — CID 89447548

IUPACN-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCn2ncnc2C)c2ccc3ncc(-c4cnn(CC(C)C)c4)nc3c2)c1
InChIInChI=1S/C28H32N8O2/c1-19(2)16-34-17-21(14-31-34)28-15-29-26-7-6-22(12-27(26)33-28)35(8-9-36-20(3)30-18-32-36)23-10-24(37-4)13-25(11-23)38-5/h6-7,10-15,17-19H,8-9,16H2,1-5H3
InChIKeyHMOQXJKIXKAECO-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.90
Rot. Bonds10

About N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine (PubChem CID 89447548) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine
PubChem CID89447548
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC NameN-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCn2ncnc2C)c2ccc3ncc(-c4cnn(CC(C)C)c4)nc3c2)c1
InChIInChI=1S/C28H32N8O2/c1-19(2)16-34-17-21(14-31-34)28-15-29-26-7-6-22(12-27(26)33-28)35(8-9-36-20(3)30-18-32-36)23-10-24(37-4)13-25(11-23)38-5/h6-7,10-15,17-19H,8-9,16H2,1-5H3
InChIKeyHMOQXJKIXKAECO-UHFFFAOYSA-N
XLogP4.90
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine (CID 89447548) is N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine is COc1cc(OC)cc(N(CCn2ncnc2C)c2ccc3ncc(-c4cnn(CC(C)C)c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine?
The InChIKey is HMOQXJKIXKAECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-19(2)16-34-17-21(14-31-34)28-15-29-26-7-6-22(12-27(26)33-28)35(8-9-36-20(3)30-18-32-36)23-10-24(37-4)13-25(11-23)38-5/h6-7,10-15,17-19H,8-9,16H2,1-5H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine has a molecular weight of 512.62 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(5-methyl-1,2,4-triazol-1-yl)ethyl]quinoxalin-6-amine is sourced from PubChem (CID 89447548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).