N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride

C28H35ClN6O2 — CID 134135131

IUPACN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C28H34N6O2.ClH/c1-32-20-21(18-30-32)28-19-29-26-9-8-22(16-27(26)31-28)34(13-7-12-33-10-5-4-6-11-33)23-14-24(35-2)17-25(15-23)36-3;/h8-9,14-20H,4-7,10-13H2,1-3H3;1H
InChIKeyONFWLPPHDKCNSS-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.48
Rot. Bonds9

About N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride

N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride (PubChem CID 134135131) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride
PubChem CID134135131
Molecular FormulaC28H35ClN6O2
Molecular Weight523.08 g/mol
Exact Mass522.25
IUPAC NameN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C28H34N6O2.ClH/c1-32-20-21(18-30-32)28-19-29-26-9-8-22(16-27(26)31-28)34(13-7-12-33-10-5-4-6-11-33)23-14-24(35-2)17-25(15-23)36-3;/h8-9,14-20H,4-7,10-13H2,1-3H3;1H
InChIKeyONFWLPPHDKCNSS-UHFFFAOYSA-N
XLogP5.48
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.48
H-Bond Donors ≤ 50
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
9-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxynonanamide
CID 168289118
N'-(3,5-dimethoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 153991507
8-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyoctanamide
CID 168292799
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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride (CID 134135131) is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride is COc1cc(OC)cc(N(CCCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
The InChIKey is ONFWLPPHDKCNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2.ClH/c1-32-20-21(18-30-32)28-19-29-26-9-8-22(16-27(26)31-28)34(13-7-12-33-10-5-4-6-11-33)23-14-24(35-2)17-25(15-23)36-3;/h8-9,14-20H,4-7,10-13H2,1-3H3;1H.
What are the key properties of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride has a molecular weight of 523.08 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride is sourced from PubChem (CID 134135131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).