N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine

C27H23N7O2 — CID 89447538

IUPACN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CC#Cc2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H23N7O2/c1-33-18-19(16-31-33)26-17-30-24-8-7-20(14-25(24)32-26)34(11-4-6-27-28-9-5-10-29-27)21-12-22(35-2)15-23(13-21)36-3/h5,7-10,12-18H,11H2,1-3H3
InChIKeyUWOKNQXHVAKWCJ-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.03
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine (PubChem CID 89447538) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine
PubChem CID89447538
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC NameN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CC#Cc2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H23N7O2/c1-33-18-19(16-31-33)26-17-30-24-8-7-20(14-25(24)32-26)34(11-4-6-27-28-9-5-10-29-27)21-12-22(35-2)15-23(13-21)36-3/h5,7-10,12-18H,11H2,1-3H3
InChIKeyUWOKNQXHVAKWCJ-UHFFFAOYSA-N
XLogP4.03
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine (CID 89447538) is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine?
The InChIKey is UWOKNQXHVAKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-33-18-19(16-31-33)26-17-30-24-8-7-20(14-25(24)32-26)34(11-4-6-27-28-9-5-10-29-27)21-12-22(35-2)15-23(13-21)36-3/h5,7-10,12-18H,11H2,1-3H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine has a molecular weight of 477.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrimidin-2-ylprop-2-ynyl)quinoxalin-6-amine is sourced from PubChem (CID 89447538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).