2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone

C21H23FN6O — CID 66979195

IUPAC2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone
SMILESCCC1c2nnc(C)n2-c2cnc(CC(=O)c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C21H23FN6O/c1-5-16-21-26-25-13(4)28(21)17-11-23-19(24-20(17)27(16)12(2)3)10-18(29)14-6-8-15(22)9-7-14/h6-9,11-12,16H,5,10H2,1-4H3
InChIKeyUWWLWXRTGQQZGR-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.61
Rot. Bonds5

About 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone

2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone (PubChem CID 66979195) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone
PubChem CID66979195
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone
SMILESCCC1c2nnc(C)n2-c2cnc(CC(=O)c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C21H23FN6O/c1-5-16-21-26-25-13(4)28(21)17-11-23-19(24-20(17)27(16)12(2)3)10-18(29)14-6-8-15(22)9-7-14/h6-9,11-12,16H,5,10H2,1-4H3
InChIKeyUWWLWXRTGQQZGR-UHFFFAOYSA-N
XLogP3.61
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979848
7-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-8-propan-2-yl-6,7-dihydropteridine-6-carbaldehyde
CID 174662602
5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67499885
(4R)-4-ethyl-1-methyl-5-propan-2-yl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979431
tert-butyl N-[[4-[(4R)-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]carbamate
CID 140580364
5-(1-cyclopropylethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 77245019
2-(4,5-dimethylpyrimidin-2-yl)-1-(4-fluorophenyl)ethanone
CID 123157976
2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal
CID 76778028
7-ethyl-5-methyl-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-8-propan-2-yl-7H-pteridin-6-one
CID 67253848
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1H-pyrazol-5-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67122043
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499320
5-cyclobutyl-4-ethyl-1-methyl-7-pyridin-4-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979451

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone (CID 66979195) is 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone is CCC1c2nnc(C)n2-c2cnc(CC(=O)c3ccc(F)cc3)nc2N1C(C)C.
What is the InChIKey of 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone?
The InChIKey is UWWLWXRTGQQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-5-16-21-26-25-13(4)28(21)17-11-23-19(24-20(17)27(16)12(2)3)10-18(29)14-6-8-15(22)9-7-14/h6-9,11-12,16H,5,10H2,1-4H3.
What are the key properties of 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone?
2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone has a molecular weight of 394.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 66979195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).