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

C28H26FN7O2 — CID 24767909

IUPAC2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC
InChIInChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
InChIKeyFLCQZZIDGSESAD-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.72
Rot. Bonds10

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

2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 24767909) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
PubChem CID24767909
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC
InChIInChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
InChIKeyFLCQZZIDGSESAD-UHFFFAOYSA-N
XLogP5.72
TPSA106.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine (CID 24767909) is 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC.
What is the InChIKey of 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FLCQZZIDGSESAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36).
What are the key properties of 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine?
2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 511.56 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethoxyphenyl)-6-N-[2-(2-fluorophenyl)ethyl]-4-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 24767909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).