9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one

C19H20N8O2 — CID 156576529

About 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one

9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one (PubChem CID 156576529) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one.

Molecular Properties

• Compound Name: 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
• PubChem CID: 156576529
• Molecular Formula: C19H20N8O2
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.17
• IUPAC Name: 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC(CO)(C1)C3)c(=O)n2C
• InChI: InChI=1S/C19H20N8O2/c1-11-3-14-21-10-22-26(14)5-12(11)23-16-20-4-13-15(24-16)27(17(29)25(13)2)19-6-18(7-19,8-19)9-28/h3-5,10,28H,6-9H2,1-2H3,(H,20,23,24)
• InChIKey: DRVGZNPJXQNPBE-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 115.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

The IUPAC name of 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one (CID 156576529) is 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one.

What is the SMILES notation for 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

The canonical SMILES for 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC(CO)(C1)C3)c(=O)n2C.

What is the InChIKey of 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

The InChIKey is DRVGZNPJXQNPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-11-3-14-21-10-22-26(14)5-12(11)23-16-20-4-13-15(24-16)27(17(29)25(13)2)19-6-18(7-19,8-19)9-28/h3-5,10,28H,6-9H2,1-2H3,(H,20,23,24).

What are the key properties of 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one has a molecular weight of 392.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one is sourced from PubChem (CID 156576529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).