5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine

C34H33BN6O3 — CID 147739094

IUPAC5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(CCc3cnc4c(C)cc(-c5nnc(N)nc5-c5ccco5)cc4c3)O2)cc2cccnc12
InChIInChI=1S/C34H33BN6O3/c1-20-14-24(30-31(27-9-7-13-42-27)39-32(36)41-40-30)17-25-16-22(19-38-29(20)25)10-11-34(5)33(3,4)43-35(44-34)26-15-21(2)28-23(18-26)8-6-12-37-28/h6-9,12-19H,10-11H2,1-5H3,(H2,36,39,41)
InChIKeyGZYQGHNUNABSGU-UHFFFAOYSA-N
MW584.49 g/mol
LogP6.01
Rot. Bonds6

About 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine

5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine (PubChem CID 147739094) has the molecular formula C34H33BN6O3 and a molecular weight of 584.49 g/mol. Its IUPAC name is 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine
PubChem CID147739094
Molecular FormulaC34H33BN6O3
Molecular Weight584.49 g/mol
Exact Mass584.27
IUPAC Name5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(CCc3cnc4c(C)cc(-c5nnc(N)nc5-c5ccco5)cc4c3)O2)cc2cccnc12
InChIInChI=1S/C34H33BN6O3/c1-20-14-24(30-31(27-9-7-13-42-27)39-32(36)41-40-30)17-25-16-22(19-38-29(20)25)10-11-34(5)33(3,4)43-35(44-34)26-15-21(2)28-23(18-26)8-6-12-37-28/h6-9,12-19H,10-11H2,1-5H3,(H2,36,39,41)
InChIKeyGZYQGHNUNABSGU-UHFFFAOYSA-N
XLogP6.01
TPSA122.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine (CID 147739094) is 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine is Cc1cc(B2OC(C)(C)C(C)(CCc3cnc4c(C)cc(-c5nnc(N)nc5-c5ccco5)cc4c3)O2)cc2cccnc12.
What is the InChIKey of 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine?
The InChIKey is GZYQGHNUNABSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BN6O3/c1-20-14-24(30-31(27-9-7-13-42-27)39-32(36)41-40-30)17-25-16-22(19-38-29(20)25)10-11-34(5)33(3,4)43-35(44-34)26-15-21(2)28-23(18-26)8-6-12-37-28/h6-9,12-19H,10-11H2,1-5H3,(H2,36,39,41).
What are the key properties of 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine?
5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine has a molecular weight of 584.49 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-6-[8-methyl-3-[2-[4,5,5-trimethyl-2-(8-methylquinolin-6-yl)-1,3,2-dioxaborolan-4-yl]ethyl]quinolin-6-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 147739094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).