3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide

C26H30N6O3 — CID 122643962

IUPAC3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide
SMILESCCCCN(c1cc(OC)cc(C(=O)NC)c1)c1ccc2ncc(-c3cnn(CCO)c3)nc2c1
InChIInChI=1S/C26H30N6O3/c1-4-5-8-32(21-11-18(26(34)27-2)12-22(13-21)35-3)20-6-7-23-24(14-20)30-25(16-28-23)19-15-29-31(17-19)9-10-33/h6-7,11-17,33H,4-5,8-10H2,1-3H3,(H,27,34)
InChIKeyRMGWRXCDSAAOBM-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.79
Rot. Bonds10

About 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide

3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide (PubChem CID 122643962) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide
PubChem CID122643962
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide
SMILESCCCCN(c1cc(OC)cc(C(=O)NC)c1)c1ccc2ncc(-c3cnn(CCO)c3)nc2c1
InChIInChI=1S/C26H30N6O3/c1-4-5-8-32(21-11-18(26(34)27-2)12-22(13-21)35-3)20-6-7-23-24(14-20)30-25(16-28-23)19-15-29-31(17-19)9-10-33/h6-7,11-17,33H,4-5,8-10H2,1-3H3,(H,27,34)
InChIKeyRMGWRXCDSAAOBM-UHFFFAOYSA-N
XLogP3.79
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[4-[2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]piperazin-1-yl]ethanol;N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine
CID 159683053
3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile
CID 160887901
N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-propylquinoxalin-6-amine
CID 122644066
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166642476
N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide
CID 175120715
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
tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
CID 153180333
2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 89447210
2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
CID 161085486
2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 118014706
(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol
CID 89447571

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide (CID 122643962) is 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide is CCCCN(c1cc(OC)cc(C(=O)NC)c1)c1ccc2ncc(-c3cnn(CCO)c3)nc2c1.
What is the InChIKey of 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide?
The InChIKey is RMGWRXCDSAAOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-4-5-8-32(21-11-18(26(34)27-2)12-22(13-21)35-3)20-6-7-23-24(14-20)30-25(16-28-23)19-15-29-31(17-19)9-10-33/h6-7,11-17,33H,4-5,8-10H2,1-3H3,(H,27,34).
What are the key properties of 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide?
3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide has a molecular weight of 474.57 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 122643962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).