ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate

C27H27N5O3 — CID 66558708

IUPACethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)c1
InChIInChI=1S/C27H27N5O3/c1-2-35-26(33)21-13-8-12-20(17-21)23-18-29-22-14-15-24(31-25(22)30-23)32-27(34)28-16-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,12-15,17-18H,2,6-7,11,16H2,1H3,(H2,28,30,31,32,34)
InChIKeyWCMMMTLIJWCJHR-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.01
Rot. Bonds9

About ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate

ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate (PubChem CID 66558708) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate
PubChem CID66558708
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Nameethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)c1
InChIInChI=1S/C27H27N5O3/c1-2-35-26(33)21-13-8-12-20(17-21)23-18-29-22-14-15-24(31-25(22)30-23)32-27(34)28-16-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,12-15,17-18H,2,6-7,11,16H2,1H3,(H2,28,30,31,32,34)
InChIKeyWCMMMTLIJWCJHR-UHFFFAOYSA-N
XLogP5.01
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate?
The IUPAC name of ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate (CID 66558708) is ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate?
The canonical SMILES for ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate is CCOC(=O)c1cccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)c1.
What is the InChIKey of ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate?
The InChIKey is WCMMMTLIJWCJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-2-35-26(33)21-13-8-12-20(17-21)23-18-29-22-14-15-24(31-25(22)30-23)32-27(34)28-16-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,12-15,17-18H,2,6-7,11,16H2,1H3,(H2,28,30,31,32,34).
What are the key properties of ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate?
ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate has a molecular weight of 469.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoate is sourced from PubChem (CID 66558708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).