2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine

C22H21ClN6O — CID 89344900

IUPAC2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine
SMILESNc1ccc(-c2c(N)c3ccc(Oc4nccnc4N)cc3n2C2CCC2)c(Cl)c1
InChIInChI=1S/C22H21ClN6O/c23-17-10-12(24)4-6-15(17)20-19(25)16-7-5-14(30-22-21(26)27-8-9-28-22)11-18(16)29(20)13-2-1-3-13/h4-11,13H,1-3,24-25H2,(H2,26,27)
InChIKeyLFCSAQVFWGUKRG-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.02
Rot. Bonds4

About 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine

2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine (PubChem CID 89344900) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine.

Molecular Properties

Compound Name2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine
PubChem CID89344900
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine
SMILESNc1ccc(-c2c(N)c3ccc(Oc4nccnc4N)cc3n2C2CCC2)c(Cl)c1
InChIInChI=1S/C22H21ClN6O/c23-17-10-12(24)4-6-15(17)20-19(25)16-7-5-14(30-22-21(26)27-8-9-28-22)11-18(16)29(20)13-2-1-3-13/h4-11,13H,1-3,24-25H2,(H2,26,27)
InChIKeyLFCSAQVFWGUKRG-UHFFFAOYSA-N
XLogP5.02
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine?
The IUPAC name of 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine (CID 89344900) is 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine.
What is the SMILES notation for 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine?
The canonical SMILES for 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine is Nc1ccc(-c2c(N)c3ccc(Oc4nccnc4N)cc3n2C2CCC2)c(Cl)c1.
What is the InChIKey of 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine?
The InChIKey is LFCSAQVFWGUKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c23-17-10-12(24)4-6-15(17)20-19(25)16-7-5-14(30-22-21(26)27-8-9-28-22)11-18(16)29(20)13-2-1-3-13/h4-11,13H,1-3,24-25H2,(H2,26,27).
What are the key properties of 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine?
2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine has a molecular weight of 420.90 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorophenyl)-6-(3-aminopyrazin-2-yl)oxy-1-cyclobutylindol-3-amine is sourced from PubChem (CID 89344900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).