3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine

C21H22N4O2 — CID 56658174

IUPAC3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(C#Cc2nc3ncccc3nc2OCCCN(C)C)c1
InChIInChI=1S/C21H22N4O2/c1-25(2)13-6-14-27-21-19(23-20-18(24-21)9-5-12-22-20)11-10-16-7-4-8-17(15-16)26-3/h4-5,7-9,12,15H,6,13-14H2,1-3H3
InChIKeyQOSQRJOFYLWCJR-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.76
Rot. Bonds6

About 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine

3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 56658174) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID56658174
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(C#Cc2nc3ncccc3nc2OCCCN(C)C)c1
InChIInChI=1S/C21H22N4O2/c1-25(2)13-6-14-27-21-19(23-20-18(24-21)9-5-12-22-20)11-10-16-7-4-8-17(15-16)26-3/h4-5,7-9,12,15H,6,13-14H2,1-3H3
InChIKeyQOSQRJOFYLWCJR-UHFFFAOYSA-N
XLogP2.76
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine (CID 56658174) is 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine is COc1cccc(C#Cc2nc3ncccc3nc2OCCCN(C)C)c1.
What is the InChIKey of 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is QOSQRJOFYLWCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25(2)13-6-14-27-21-19(23-20-18(24-21)9-5-12-22-20)11-10-16-7-4-8-17(15-16)26-3/h4-5,7-9,12,15H,6,13-14H2,1-3H3.
What are the key properties of 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 362.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-methoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 56658174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).