6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine

C28H26FN7O — CID 42640799

IUPAC6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C
InChIInChI=1S/C28H26FN7O/c1-18-9-10-22(17-25(18)37-2)33-28-35-26(31-15-13-19-6-3-4-8-23(19)29)34-27(36-28)32-21-11-12-24-20(16-21)7-5-14-30-24/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
InChIKeyBRDWCYGHHLRMJE-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.02
Rot. Bonds9

About 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine

6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 42640799) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
PubChem CID42640799
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C
InChIInChI=1S/C28H26FN7O/c1-18-9-10-22(17-25(18)37-2)33-28-35-26(31-15-13-19-6-3-4-8-23(19)29)34-27(36-28)32-21-11-12-24-20(16-21)7-5-14-30-24/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
InChIKeyBRDWCYGHHLRMJE-UHFFFAOYSA-N
XLogP6.02
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine (CID 42640799) is 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine is COc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C.
What is the InChIKey of 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is BRDWCYGHHLRMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-18-9-10-22(17-25(18)37-2)33-28-35-26(31-15-13-19-6-3-4-8-23(19)29)34-27(36-28)32-21-11-12-24-20(16-21)7-5-14-30-24/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36).
What are the key properties of 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 495.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(2-fluorophenyl)ethyl]-2-N-(3-methoxy-4-methylphenyl)-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 42640799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).