[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone

C22H19FN8O2 — CID 66803024

IUPAC[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(C(=O)N3CC(c4ccc(F)cc4)C3)n2)n1
InChIInChI=1S/C22H19FN8O2/c1-30(16-5-3-2-4-6-16)22-27-17(26-21(24)28-22)18-25-19(33-29-18)20(32)31-11-14(12-31)13-7-9-15(23)10-8-13/h2-10,14H,11-12H2,1H3,(H2,24,26,27,28)
InChIKeyDUMCOHGMPQFNDG-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.65
Rot. Bonds5

About [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone

[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone (PubChem CID 66803024) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone
PubChem CID66803024
Molecular FormulaC22H19FN8O2
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(C(=O)N3CC(c4ccc(F)cc4)C3)n2)n1
InChIInChI=1S/C22H19FN8O2/c1-30(16-5-3-2-4-6-16)22-27-17(26-21(24)28-22)18-25-19(33-29-18)20(32)31-11-14(12-31)13-7-9-15(23)10-8-13/h2-10,14H,11-12H2,1H3,(H2,24,26,27,28)
InChIKeyDUMCOHGMPQFNDG-UHFFFAOYSA-N
XLogP2.65
TPSA127.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
The IUPAC name of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone (CID 66803024) is [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
The canonical SMILES for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone is CN(c1ccccc1)c1nc(N)nc(-c2noc(C(=O)N3CC(c4ccc(F)cc4)C3)n2)n1.
What is the InChIKey of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
The InChIKey is DUMCOHGMPQFNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-30(16-5-3-2-4-6-16)22-27-17(26-21(24)28-22)18-25-19(33-29-18)20(32)31-11-14(12-31)13-7-9-15(23)10-8-13/h2-10,14H,11-12H2,1H3,(H2,24,26,27,28).
What are the key properties of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone has a molecular weight of 446.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone is sourced from PubChem (CID 66803024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).