3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C21H21FN6O2 — CID 53371555

IUPAC3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1
InChIInChI=1S/C21H21FN6O2/c1-13-8-15(22)6-7-18(13)30-17-10-28(11-17)21-25-12-24-20(27-21)26-16-5-3-4-14(9-16)19(29)23-2/h3-9,12,17H,10-11H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyGSJKYWKSPQNNHR-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.69
Rot. Bonds6

About 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 53371555) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID53371555
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1
InChIInChI=1S/C21H21FN6O2/c1-13-8-15(22)6-7-18(13)30-17-10-28(11-17)21-25-12-24-20(27-21)26-16-5-3-4-14(9-16)19(29)23-2/h3-9,12,17H,10-11H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyGSJKYWKSPQNNHR-UHFFFAOYSA-N
XLogP2.69
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 53371555) is 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is GSJKYWKSPQNNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-13-8-15(22)6-7-18(13)30-17-10-28(11-17)21-25-12-24-20(27-21)26-16-5-3-4-14(9-16)19(29)23-2/h3-9,12,17H,10-11H2,1-2H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 408.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53371555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).