4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C22H24N8 — CID 118216833

IUPAC4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CC4CC5CCC4C5)nnc3c2)n1
InChIInChI=1S/C22H24N8/c1-29-19(5-8-24-29)26-22-23-7-4-18(25-22)16-6-9-30-20(12-16)27-28-21(30)13-17-11-14-2-3-15(17)10-14/h4-9,12,14-15,17H,2-3,10-11,13H2,1H3,(H,23,25,26)
InChIKeyKUOINAJMKNXIEF-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.64
Rot. Bonds5

About 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216833) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216833
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CC4CC5CCC4C5)nnc3c2)n1
InChIInChI=1S/C22H24N8/c1-29-19(5-8-24-29)26-22-23-7-4-18(25-22)16-6-9-30-20(12-16)27-28-21(30)13-17-11-14-2-3-15(17)10-14/h4-9,12,14-15,17H,2-3,10-11,13H2,1H3,(H,23,25,26)
InChIKeyKUOINAJMKNXIEF-UHFFFAOYSA-N
XLogP3.64
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216833) is 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[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-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(CC4CC5CCC4C5)nnc3c2)n1.
What is the InChIKey of 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is KUOINAJMKNXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-29-19(5-8-24-29)26-22-23-7-4-18(25-22)16-6-9-30-20(12-16)27-28-21(30)13-17-11-14-2-3-15(17)10-14/h4-9,12,14-15,17H,2-3,10-11,13H2,1H3,(H,23,25,26).
What are the key properties of 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 400.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bicyclo[2.2.1]heptanylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).