2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone

C21H25FN6O2 — CID 9471593

IUPAC2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3c(C)nc4ncnn4c3C)CC2)cc1F
InChIInChI=1S/C21H25FN6O2/c1-14-17(15(2)28-21(25-14)23-13-24-28)11-20(29)27-8-6-26(7-9-27)12-16-4-5-19(30-3)18(22)10-16/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyVUSXQSCSKRJLTC-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.78
Rot. Bonds5

About 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone

2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 9471593) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID9471593
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3c(C)nc4ncnn4c3C)CC2)cc1F
InChIInChI=1S/C21H25FN6O2/c1-14-17(15(2)28-21(25-14)23-13-24-28)11-20(29)27-8-6-26(7-9-27)12-16-4-5-19(30-3)18(22)10-16/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyVUSXQSCSKRJLTC-UHFFFAOYSA-N
XLogP1.78
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 9471593) is 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(CN2CCN(C(=O)Cc3c(C)nc4ncnn4c3C)CC2)cc1F.
What is the InChIKey of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VUSXQSCSKRJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-14-17(15(2)28-21(25-14)23-13-24-28)11-20(29)27-8-6-26(7-9-27)12-16-4-5-19(30-3)18(22)10-16/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 412.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9471593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).