3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one

C24H27FN8O2 — CID 166325129

IUPAC3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCCCCC1c1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H27FN8O2/c1-14-18(15(2)33-24(27-14)29-23(26)30-33)11-12-20(34)32-13-5-3-4-6-19(32)21-28-22(35-31-21)16-7-9-17(25)10-8-16/h7-10,19H,3-6,11-13H2,1-2H3,(H2,26,30)
InChIKeyHAUUVVURTVVONO-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.59
Rot. Bonds5

About 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one

3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one (PubChem CID 166325129) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one
PubChem CID166325129
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCCCCC1c1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H27FN8O2/c1-14-18(15(2)33-24(27-14)29-23(26)30-33)11-12-20(34)32-13-5-3-4-6-19(32)21-28-22(35-31-21)16-7-9-17(25)10-8-16/h7-10,19H,3-6,11-13H2,1-2H3,(H2,26,30)
InChIKeyHAUUVVURTVVONO-UHFFFAOYSA-N
XLogP3.59
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 120552919
1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-imidazo[1,5-a]pyridin-6-ylmethanone
CID 166188792
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylpropan-1-one
CID 20863056
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9032613
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 124848973
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 55518617
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
1-[2-oxo-2-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 97345599
1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
CID 97345557
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one (CID 166325129) is 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one is Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCCCCC1c1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one?
The InChIKey is HAUUVVURTVVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-14-18(15(2)33-24(27-14)29-23(26)30-33)11-12-20(34)32-13-5-3-4-6-19(32)21-28-22(35-31-21)16-7-9-17(25)10-8-16/h7-10,19H,3-6,11-13H2,1-2H3,(H2,26,30).
What are the key properties of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one?
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one has a molecular weight of 478.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one is sourced from PubChem (CID 166325129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).