1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea

C23H24BrN7O3 — CID 171060057

IUPAC1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(OCCOCCN)c(Br)c4)cc3n2)cn1
InChIInChI=1S/C23H24BrN7O3/c1-31-14-15(12-27-31)21-13-26-19-4-2-17(11-20(19)30-21)29-23(32)28-16-3-5-22(18(24)10-16)34-9-8-33-7-6-25/h2-5,10-14H,6-9,25H2,1H3,(H2,28,29,32)
InChIKeyYIFYARAHKBJPQM-UHFFFAOYSA-N
MW526.40 g/mol
LogP3.79
Rot. Bonds9

About 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea

1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea (PubChem CID 171060057) has the molecular formula C23H24BrN7O3 and a molecular weight of 526.40 g/mol. Its IUPAC name is 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea.

Molecular Properties

Compound Name1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
PubChem CID171060057
Molecular FormulaC23H24BrN7O3
Molecular Weight526.40 g/mol
Exact Mass525.11
IUPAC Name1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(OCCOCCN)c(Br)c4)cc3n2)cn1
InChIInChI=1S/C23H24BrN7O3/c1-31-14-15(12-27-31)21-13-26-19-4-2-17(11-20(19)30-21)29-23(32)28-16-3-5-22(18(24)10-16)34-9-8-33-7-6-25/h2-5,10-14H,6-9,25H2,1H3,(H2,28,29,32)
InChIKeyYIFYARAHKBJPQM-UHFFFAOYSA-N
XLogP3.79
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The IUPAC name of 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea (CID 171060057) is 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea.
What is the SMILES notation for 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The canonical SMILES for 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea is Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(OCCOCCN)c(Br)c4)cc3n2)cn1.
What is the InChIKey of 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The InChIKey is YIFYARAHKBJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN7O3/c1-31-14-15(12-27-31)21-13-26-19-4-2-17(11-20(19)30-21)29-23(32)28-16-3-5-22(18(24)10-16)34-9-8-33-7-6-25/h2-5,10-14H,6-9,25H2,1H3,(H2,28,29,32).
What are the key properties of 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea has a molecular weight of 526.40 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-aminoethoxy)ethoxy]-3-bromophenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea is sourced from PubChem (CID 171060057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).