3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol

C23H27FN4O2 — CID 71599623

IUPAC3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1cccc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)c1
InChIInChI=1S/C23H27FN4O2/c1-4-23(29,5-2)18-8-6-7-17(15-18)20-26-21(28-22(27-20)30-3)25-14-13-16-9-11-19(24)12-10-16/h6-12,15,29H,4-5,13-14H2,1-3H3,(H,25,26,27,28)
InChIKeySVJRUPQKAZZMAA-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.35
Rot. Bonds9

About 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol

3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol (PubChem CID 71599623) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol
PubChem CID71599623
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1cccc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)c1
InChIInChI=1S/C23H27FN4O2/c1-4-23(29,5-2)18-8-6-7-17(15-18)20-26-21(28-22(27-20)30-3)25-14-13-16-9-11-19(24)12-10-16/h6-12,15,29H,4-5,13-14H2,1-3H3,(H,25,26,27,28)
InChIKeySVJRUPQKAZZMAA-UHFFFAOYSA-N
XLogP4.35
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol?
The IUPAC name of 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol (CID 71599623) is 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol.
What is the SMILES notation for 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol?
The canonical SMILES for 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol is CCC(O)(CC)c1cccc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)c1.
What is the InChIKey of 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol?
The InChIKey is SVJRUPQKAZZMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-4-23(29,5-2)18-8-6-7-17(15-18)20-26-21(28-22(27-20)30-3)25-14-13-16-9-11-19(24)12-10-16/h6-12,15,29H,4-5,13-14H2,1-3H3,(H,25,26,27,28).
What are the key properties of 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol?
3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol has a molecular weight of 410.49 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol is sourced from PubChem (CID 71599623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).