4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C21H18N8O2S — CID 118217082

IUPAC4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CS(=O)(=O)c4ccccc4)nnc3c2)n1
InChIInChI=1S/C21H18N8O2S/c1-28-18(8-11-23-28)25-21-22-10-7-17(24-21)15-9-12-29-19(13-15)26-27-20(29)14-32(30,31)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,22,24,25)
InChIKeyFWAOADVRPWAWKG-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.64
Rot. Bonds6

About 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118217082) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118217082
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CS(=O)(=O)c4ccccc4)nnc3c2)n1
InChIInChI=1S/C21H18N8O2S/c1-28-18(8-11-23-28)25-21-22-10-7-17(24-21)15-9-12-29-19(13-15)26-27-20(29)14-32(30,31)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,22,24,25)
InChIKeyFWAOADVRPWAWKG-UHFFFAOYSA-N
XLogP2.64
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118217082) is 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(CS(=O)(=O)c4ccccc4)nnc3c2)n1.
What is the InChIKey of 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is FWAOADVRPWAWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c1-28-18(8-11-23-28)25-21-22-10-7-17(24-21)15-9-12-29-19(13-15)26-27-20(29)14-32(30,31)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,22,24,25).
What are the key properties of 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 446.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118217082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).