N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C28H25N7O2 — CID 67466417

IUPACN-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CC#Cc2cccc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H25N7O2/c1-34-18-19(16-31-34)27-17-30-25-10-9-21(14-26(25)33-27)35(11-5-7-20-6-4-8-28(29)32-20)22-12-23(36-2)15-24(13-22)37-3/h4,6,8-10,12-18H,11H2,1-3H3,(H2,29,32)
InChIKeyPDRZSJXTKWJVHW-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.21
Rot. Bonds6

About N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 67466417) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
PubChem CID67466417
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC NameN-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CC#Cc2cccc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H25N7O2/c1-34-18-19(16-31-34)27-17-30-25-10-9-21(14-26(25)33-27)35(11-5-7-20-6-4-8-28(29)32-20)22-12-23(36-2)15-24(13-22)37-3/h4,6,8-10,12-18H,11H2,1-3H3,(H2,29,32)
InChIKeyPDRZSJXTKWJVHW-UHFFFAOYSA-N
XLogP4.21
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Erdafitinib
CID 67462786
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
4-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxybutanamide
CID 168274259

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 67466417) is N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2cccc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is PDRZSJXTKWJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-34-18-19(16-31-34)27-17-30-25-10-9-21(14-26(25)33-27)35(11-5-7-20-6-4-8-28(29)32-20)22-12-23(36-2)15-24(13-22)37-3/h4,6,8-10,12-18H,11H2,1-3H3,(H2,29,32).
What are the key properties of N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 491.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 67466417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).