4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol

C22H30FN5O3 — CID 71125949

IUPAC4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol
SMILESCN1CCC(Oc2nc(NC3CCCCCC3)nc(Oc3ccc(O)c(F)c3)n2)CC1
InChIInChI=1S/C22H30FN5O3/c1-28-12-10-16(11-13-28)30-21-25-20(24-15-6-4-2-3-5-7-15)26-22(27-21)31-17-8-9-19(29)18(23)14-17/h8-9,14-16,29H,2-7,10-13H2,1H3,(H,24,25,26,27)
InChIKeyXDUPILJQEHPYPM-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.12
Rot. Bonds6

About 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol

4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol (PubChem CID 71125949) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol.

Molecular Properties

Compound Name4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol
PubChem CID71125949
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol
SMILESCN1CCC(Oc2nc(NC3CCCCCC3)nc(Oc3ccc(O)c(F)c3)n2)CC1
InChIInChI=1S/C22H30FN5O3/c1-28-12-10-16(11-13-28)30-21-25-20(24-15-6-4-2-3-5-7-15)26-22(27-21)31-17-8-9-19(29)18(23)14-17/h8-9,14-16,29H,2-7,10-13H2,1H3,(H,24,25,26,27)
InChIKeyXDUPILJQEHPYPM-UHFFFAOYSA-N
XLogP4.12
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol?
The IUPAC name of 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol (CID 71125949) is 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol.
What is the SMILES notation for 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol?
The canonical SMILES for 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol is CN1CCC(Oc2nc(NC3CCCCCC3)nc(Oc3ccc(O)c(F)c3)n2)CC1.
What is the InChIKey of 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol?
The InChIKey is XDUPILJQEHPYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-28-12-10-16(11-13-28)30-21-25-20(24-15-6-4-2-3-5-7-15)26-22(27-21)31-17-8-9-19(29)18(23)14-17/h8-9,14-16,29H,2-7,10-13H2,1H3,(H,24,25,26,27).
What are the key properties of 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol?
4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol has a molecular weight of 431.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cycloheptylamino)-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]oxy]-2-fluorophenol is sourced from PubChem (CID 71125949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).