2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid

C26H25N5O4 — CID 70813608

IUPAC2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESCOc1cc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)ccc1C(=O)O
InChIInChI=1S/C26H25N5O4/c1-35-22-15-18(10-11-19(22)25(32)33)21-16-28-20-12-13-23(30-24(20)29-21)31-26(34)27-14-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-13,15-16H,5-6,9,14H2,1H3,(H,32,33)(H2,27,29,30,31,34)
InChIKeyHCOWABUPDFCPCU-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.54
Rot. Bonds9

About 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid

2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid (PubChem CID 70813608) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid
PubChem CID70813608
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESCOc1cc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)ccc1C(=O)O
InChIInChI=1S/C26H25N5O4/c1-35-22-15-18(10-11-19(22)25(32)33)21-16-28-20-12-13-23(30-24(20)29-21)31-26(34)27-14-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-13,15-16H,5-6,9,14H2,1H3,(H,32,33)(H2,27,29,30,31,34)
InChIKeyHCOWABUPDFCPCU-UHFFFAOYSA-N
XLogP4.54
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The IUPAC name of 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid (CID 70813608) is 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid is COc1cc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The InChIKey is HCOWABUPDFCPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-35-22-15-18(10-11-19(22)25(32)33)21-16-28-20-12-13-23(30-24(20)29-21)31-26(34)27-14-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-13,15-16H,5-6,9,14H2,1H3,(H,32,33)(H2,27,29,30,31,34).
What are the key properties of 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid has a molecular weight of 471.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid is sourced from PubChem (CID 70813608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).