3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine

C22H24N4O3 — CID 56665096

IUPAC3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCOc1cc(C#Cc2nc3ncccc3nc2OCCCN(C)C)cc(OC)c1
InChIInChI=1S/C22H24N4O3/c1-26(2)11-6-12-29-22-20(24-21-19(25-22)7-5-10-23-21)9-8-16-13-17(27-3)15-18(14-16)28-4/h5,7,10,13-15H,6,11-12H2,1-4H3
InChIKeyDIHIWKCMWXAKKV-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.77
Rot. Bonds7

About 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine

3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 56665096) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID56665096
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCOc1cc(C#Cc2nc3ncccc3nc2OCCCN(C)C)cc(OC)c1
InChIInChI=1S/C22H24N4O3/c1-26(2)11-6-12-29-22-20(24-21-19(25-22)7-5-10-23-21)9-8-16-13-17(27-3)15-18(14-16)28-4/h5,7,10,13-15H,6,11-12H2,1-4H3
InChIKeyDIHIWKCMWXAKKV-UHFFFAOYSA-N
XLogP2.77
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine (CID 56665096) is 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine is COc1cc(C#Cc2nc3ncccc3nc2OCCCN(C)C)cc(OC)c1.
What is the InChIKey of 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is DIHIWKCMWXAKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-26(2)11-6-12-29-22-20(24-21-19(25-22)7-5-10-23-21)9-8-16-13-17(27-3)15-18(14-16)28-4/h5,7,10,13-15H,6,11-12H2,1-4H3.
What are the key properties of 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine?
3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 392.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 56665096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).