2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

C23H27ClFN5OS — CID 22421958

IUPAC2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1nc2nc(C)c(Cc3ccc(F)cc3Cl)c(C)n2n1
InChIInChI=1S/C23H27ClFN5OS/c1-4-18-7-5-6-10-29(18)21(31)13-32-23-27-22-26-14(2)19(15(3)30(22)28-23)11-16-8-9-17(25)12-20(16)24/h8-9,12,18H,4-7,10-11,13H2,1-3H3
InChIKeyPOWQHCVKDXQCGV-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.01
Rot. Bonds6

About 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 22421958) has the molecular formula C23H27ClFN5OS and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID22421958
Molecular FormulaC23H27ClFN5OS
Molecular Weight476.02 g/mol
Exact Mass475.16
IUPAC Name2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1nc2nc(C)c(Cc3ccc(F)cc3Cl)c(C)n2n1
InChIInChI=1S/C23H27ClFN5OS/c1-4-18-7-5-6-10-29(18)21(31)13-32-23-27-22-26-14(2)19(15(3)30(22)28-23)11-16-8-9-17(25)12-20(16)24/h8-9,12,18H,4-7,10-11,13H2,1-3H3
InChIKeyPOWQHCVKDXQCGV-UHFFFAOYSA-N
XLogP5.01
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5059571
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3584217
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 4640838
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55648630
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 97047590
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 50750359
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 55925202
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 46846216
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 4148721
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
CID 4078998
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3974401

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 22421958) is 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CSc1nc2nc(C)c(Cc3ccc(F)cc3Cl)c(C)n2n1.
What is the InChIKey of 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is POWQHCVKDXQCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5OS/c1-4-18-7-5-6-10-29(18)21(31)13-32-23-27-22-26-14(2)19(15(3)30(22)28-23)11-16-8-9-17(25)12-20(16)24/h8-9,12,18H,4-7,10-11,13H2,1-3H3.
What are the key properties of 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 476.02 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 22421958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).