1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

C25H22N6O — CID 66558012

IUPAC1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESN#Cc1cccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)c1
InChIInChI=1S/C25H22N6O/c26-16-19-10-6-11-20(15-19)22-17-28-21-12-13-23(30-24(21)29-22)31-25(32)27-14-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-13,15,17H,4-5,9,14H2,(H2,27,29,30,31,32)
InChIKeyLUDFOBMZRPIENL-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.71
Rot. Bonds7

About 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (PubChem CID 66558012) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
PubChem CID66558012
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESN#Cc1cccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)c1
InChIInChI=1S/C25H22N6O/c26-16-19-10-6-11-20(15-19)22-17-28-21-12-13-23(30-24(21)29-22)31-25(32)27-14-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-13,15,17H,4-5,9,14H2,(H2,27,29,30,31,32)
InChIKeyLUDFOBMZRPIENL-UHFFFAOYSA-N
XLogP4.71
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (CID 66558012) is 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is N#Cc1cccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)c1.
What is the InChIKey of 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The InChIKey is LUDFOBMZRPIENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c26-16-19-10-6-11-20(15-19)22-17-28-21-12-13-23(30-24(21)29-22)31-25(32)27-14-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-13,15,17H,4-5,9,14H2,(H2,27,29,30,31,32).
What are the key properties of 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea has a molecular weight of 422.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 66558012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).