3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one

C14H15ClN6O — CID 87914914

IUPAC3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1C1CC(=O)C1
InChIInChI=1S/C14H15ClN6O/c1-3-10-13-19-18-7(2)20(13)11-6-16-14(15)17-12(11)21(10)8-4-9(22)5-8/h6,8,10H,3-5H2,1-2H3/t10-/m1/s1
InChIKeyDSZNBTQTWUZDOM-SNVBAGLBSA-N
MW318.77 g/mol
LogP2.02
Rot. Bonds2

About 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one

3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one (PubChem CID 87914914) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one
PubChem CID87914914
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1C1CC(=O)C1
InChIInChI=1S/C14H15ClN6O/c1-3-10-13-19-18-7(2)20(13)11-6-16-14(15)17-12(11)21(10)8-4-9(22)5-8/h6,8,10H,3-5H2,1-2H3/t10-/m1/s1
InChIKeyDSZNBTQTWUZDOM-SNVBAGLBSA-N
XLogP2.02
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-4-ethyl-1-methyl-5-(oxan-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223314
7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223240
5-cyclobutyl-4-ethyl-1-methyl-7-pyridin-4-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979451
(4R)-5-cyclopentyl-7-(2-cyclopropylimidazol-1-yl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959270
(4R)-5-cyclopentyl-4-ethyl-7-indol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979564
(4R)-5-cyclobutyl-4-ethyl-1-methyl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979430
(4R)-4-ethyl-7-imidazol-1-yl-1-methyl-5-(oxan-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959268
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499620
3-[(4R)-7-chloro-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-ol
CID 88587169
5-cyclopentyl-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979458
5-cyclopentyl-4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498738
(7R)-2-chloro-7-ethyl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one
CID 58405475

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one?
The IUPAC name of 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one (CID 87914914) is 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one.
What is the SMILES notation for 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one?
The canonical SMILES for 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one is CC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1C1CC(=O)C1.
What is the InChIKey of 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one?
The InChIKey is DSZNBTQTWUZDOM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15ClN6O/c1-3-10-13-19-18-7(2)20(13)11-6-16-14(15)17-12(11)21(10)8-4-9(22)5-8/h6,8,10H,3-5H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one?
3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one has a molecular weight of 318.77 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one is sourced from PubChem (CID 87914914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).