2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H21F2N7O3S — CID 38078973

IUPAC2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N7O3S/c1-11-14(12(2)28-19(23-11)24-18(22)25-28)10-17(29)26-5-7-27(8-6-26)32(30,31)13-3-4-15(20)16(21)9-13/h3-4,9H,5-8,10H2,1-2H3,(H2,22,25)
InChIKeySNYCTINIAXPVIX-UHFFFAOYSA-N
MW465.49 g/mol
LogP0.68
Rot. Bonds4

About 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 38078973) has the molecular formula C19H21F2N7O3S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID38078973
Molecular FormulaC19H21F2N7O3S
Molecular Weight465.49 g/mol
Exact Mass465.14
IUPAC Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N7O3S/c1-11-14(12(2)28-19(23-11)24-18(22)25-28)10-17(29)26-5-7-27(8-6-26)32(30,31)13-3-4-15(20)16(21)9-13/h3-4,9H,5-8,10H2,1-2H3,(H2,22,25)
InChIKeySNYCTINIAXPVIX-UHFFFAOYSA-N
XLogP0.68
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55848451
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 26204347
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone
CID 94823059
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27563014
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 55704390
(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489820
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylacetamide
CID 55549100

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 38078973) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SNYCTINIAXPVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O3S/c1-11-14(12(2)28-19(23-11)24-18(22)25-28)10-17(29)26-5-7-27(8-6-26)32(30,31)13-3-4-15(20)16(21)9-13/h3-4,9H,5-8,10H2,1-2H3,(H2,22,25).
What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 465.49 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 38078973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).